diff --git a/compressed_sensing.ipynb b/compressed_sensing.ipynb index ff156e4acd22fdb83bb92bd18ef3f6ddc2a5b80a..4035d07f360cc2493558c3f9e0ee90bec1e5ac15 100644 --- a/compressed_sensing.ipynb +++ b/compressed_sensing.ipynb @@ -79,7 +79,7 @@ }, { "cell_type": "code", - "execution_count": 1, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -89,341 +89,14 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:18.744831Z", "start_time": "2020-06-08T14:45:17.291203Z" } }, - "outputs": [ - { - "data": { - "application/vnd.jupyter.widget-view+json": { - "model_id": "687d0f934b7c42c8b058c2d4577342ee", - "version_major": 2, - "version_minor": 0 - }, - "text/plain": [ - "_ColormakerRegistry()" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "\n", - " <div class=\"bk-root\">\n", - " <a href=\"https://bokeh.pydata.org\" target=\"_blank\" class=\"bk-logo bk-logo-small bk-logo-notebook\"></a>\n", - " <span id=\"1001\">Loading BokehJS ...</span>\n", - " </div>" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "application/javascript": [ - "\n", - "(function(root) {\n", - " function now() {\n", - " return new Date();\n", - " }\n", - "\n", - " var force = true;\n", - "\n", - " if (typeof root._bokeh_onload_callbacks === \"undefined\" || force === true) {\n", - " root._bokeh_onload_callbacks = [];\n", - " root._bokeh_is_loading = undefined;\n", - " }\n", - "\n", - " var JS_MIME_TYPE = 'application/javascript';\n", - " var HTML_MIME_TYPE = 'text/html';\n", - " var EXEC_MIME_TYPE = 'application/vnd.bokehjs_exec.v0+json';\n", - " var CLASS_NAME = 'output_bokeh rendered_html';\n", - "\n", - " /**\n", - " * Render data to the DOM node\n", - " */\n", - " function render(props, node) {\n", - " var script = document.createElement(\"script\");\n", - " node.appendChild(script);\n", - " }\n", - "\n", - " /**\n", - " * Handle when an output is cleared or removed\n", - " */\n", - " function handleClearOutput(event, handle) {\n", - " var cell = handle.cell;\n", - "\n", - " var id = cell.output_area._bokeh_element_id;\n", - " var server_id = cell.output_area._bokeh_server_id;\n", - " // Clean up Bokeh references\n", - " if (id != null && id in Bokeh.index) {\n", - " Bokeh.index[id].model.document.clear();\n", - " delete Bokeh.index[id];\n", - " }\n", - "\n", - " if (server_id !== undefined) {\n", - " // Clean up Bokeh references\n", - " var cmd = \"from bokeh.io.state import curstate; print(curstate().uuid_to_server['\" + server_id + \"'].get_sessions()[0].document.roots[0]._id)\";\n", - " cell.notebook.kernel.execute(cmd, {\n", - " iopub: {\n", - " output: function(msg) {\n", - " var id = msg.content.text.trim();\n", - " if (id in Bokeh.index) {\n", - " Bokeh.index[id].model.document.clear();\n", - " delete Bokeh.index[id];\n", - " }\n", - " }\n", - " }\n", - " });\n", - " // Destroy server and session\n", - " var cmd = \"import bokeh.io.notebook as ion; ion.destroy_server('\" + server_id + \"')\";\n", - " cell.notebook.kernel.execute(cmd);\n", - " }\n", - " }\n", - "\n", - " /**\n", - " * Handle when a new output is added\n", - " */\n", - " function handleAddOutput(event, handle) {\n", - " var output_area = handle.output_area;\n", - " var output = handle.output;\n", - "\n", - " // limit handleAddOutput to display_data with EXEC_MIME_TYPE content only\n", - " if ((output.output_type != \"display_data\") || (!output.data.hasOwnProperty(EXEC_MIME_TYPE))) {\n", - " return\n", - " }\n", - "\n", - " var toinsert = output_area.element.find(\".\" + CLASS_NAME.split(' ')[0]);\n", - "\n", - " if (output.metadata[EXEC_MIME_TYPE][\"id\"] !== undefined) {\n", - " toinsert[toinsert.length - 1].firstChild.textContent = output.data[JS_MIME_TYPE];\n", - " // store reference to embed id on output_area\n", - " output_area._bokeh_element_id = output.metadata[EXEC_MIME_TYPE][\"id\"];\n", - " }\n", - " if (output.metadata[EXEC_MIME_TYPE][\"server_id\"] !== undefined) {\n", - " var bk_div = document.createElement(\"div\");\n", - " bk_div.innerHTML = output.data[HTML_MIME_TYPE];\n", - " var script_attrs = bk_div.children[0].attributes;\n", - " for (var i = 0; i < script_attrs.length; i++) {\n", - " toinsert[toinsert.length - 1].firstChild.setAttribute(script_attrs[i].name, script_attrs[i].value);\n", - " }\n", - " // store reference to server id on output_area\n", - " output_area._bokeh_server_id = output.metadata[EXEC_MIME_TYPE][\"server_id\"];\n", - " }\n", - " }\n", - "\n", - " function register_renderer(events, OutputArea) {\n", - "\n", - " function append_mime(data, metadata, element) {\n", - " // create a DOM node to render to\n", - " var toinsert = this.create_output_subarea(\n", - " metadata,\n", - " CLASS_NAME,\n", - " EXEC_MIME_TYPE\n", - " );\n", - " this.keyboard_manager.register_events(toinsert);\n", - " // Render to node\n", - " var props = {data: data, metadata: metadata[EXEC_MIME_TYPE]};\n", - " render(props, toinsert[toinsert.length - 1]);\n", - " element.append(toinsert);\n", - " return toinsert\n", - " }\n", - "\n", - " /* Handle when an output is cleared or removed */\n", - " events.on('clear_output.CodeCell', handleClearOutput);\n", - " events.on('delete.Cell', handleClearOutput);\n", - "\n", - " /* Handle when a new output is added */\n", - " events.on('output_added.OutputArea', handleAddOutput);\n", - "\n", - " /**\n", - " * Register the mime type and append_mime function with output_area\n", - " */\n", - " OutputArea.prototype.register_mime_type(EXEC_MIME_TYPE, append_mime, {\n", - " /* Is output safe? */\n", - " safe: true,\n", - " /* Index of renderer in `output_area.display_order` */\n", - " index: 0\n", - " });\n", - " }\n", - "\n", - " // register the mime type if in Jupyter Notebook environment and previously unregistered\n", - " if (root.Jupyter !== undefined) {\n", - " var events = require('base/js/events');\n", - " var OutputArea = require('notebook/js/outputarea').OutputArea;\n", - "\n", - " if (OutputArea.prototype.mime_types().indexOf(EXEC_MIME_TYPE) == -1) {\n", - " register_renderer(events, OutputArea);\n", - " }\n", - " }\n", - "\n", - " \n", - " if (typeof (root._bokeh_timeout) === \"undefined\" || force === true) {\n", - " root._bokeh_timeout = Date.now() + 5000;\n", - " root._bokeh_failed_load = false;\n", - " }\n", - "\n", - " var NB_LOAD_WARNING = {'data': {'text/html':\n", - " \"<div style='background-color: #fdd'>\\n\"+\n", - " \"<p>\\n\"+\n", - " \"BokehJS does not appear to have successfully loaded. If loading BokehJS from CDN, this \\n\"+\n", - " \"may be due to a slow or bad network connection. Possible fixes:\\n\"+\n", - " \"</p>\\n\"+\n", - " \"<ul>\\n\"+\n", - " \"<li>re-rerun `output_notebook()` to attempt to load from CDN again, or</li>\\n\"+\n", - " \"<li>use INLINE resources instead, as so:</li>\\n\"+\n", - " \"</ul>\\n\"+\n", - " \"<code>\\n\"+\n", - " \"from bokeh.resources import INLINE\\n\"+\n", - " \"output_notebook(resources=INLINE)\\n\"+\n", - " \"</code>\\n\"+\n", - " \"</div>\"}};\n", - "\n", - " function display_loaded() {\n", - " var el = document.getElementById(\"1001\");\n", - " if (el != null) {\n", - " el.textContent = \"BokehJS is loading...\";\n", - " }\n", - " if (root.Bokeh !== undefined) {\n", - " if (el != null) {\n", - " el.textContent = \"BokehJS \" + root.Bokeh.version + \" successfully loaded.\";\n", - " }\n", - " } else if (Date.now() < root._bokeh_timeout) {\n", - " setTimeout(display_loaded, 100)\n", - " }\n", - " }\n", - "\n", - "\n", - " function run_callbacks() {\n", - " try {\n", - " root._bokeh_onload_callbacks.forEach(function(callback) {\n", - " if (callback != null)\n", - " callback();\n", - " });\n", - " } finally {\n", - " delete root._bokeh_onload_callbacks\n", - " }\n", - " console.debug(\"Bokeh: all callbacks have finished\");\n", - " }\n", - "\n", - " function load_libs(css_urls, js_urls, callback) {\n", - " if (css_urls == null) css_urls = [];\n", - " if (js_urls == null) js_urls = [];\n", - "\n", - " root._bokeh_onload_callbacks.push(callback);\n", - " if (root._bokeh_is_loading > 0) {\n", - " console.debug(\"Bokeh: BokehJS is being loaded, scheduling callback at\", now());\n", - " return null;\n", - " }\n", - " if (js_urls == null || js_urls.length === 0) {\n", - " run_callbacks();\n", - " return null;\n", - " }\n", - " console.debug(\"Bokeh: BokehJS not loaded, scheduling load and callback at\", now());\n", - " root._bokeh_is_loading = css_urls.length + js_urls.length;\n", - "\n", - " function on_load() {\n", - " root._bokeh_is_loading--;\n", - " if (root._bokeh_is_loading === 0) {\n", - " console.debug(\"Bokeh: all BokehJS libraries/stylesheets loaded\");\n", - " run_callbacks()\n", - " }\n", - " }\n", - "\n", - " function on_error() {\n", - " console.error(\"failed to load \" + url);\n", - " }\n", - "\n", - " for (var i = 0; i < css_urls.length; i++) {\n", - " var url = css_urls[i];\n", - " const element = document.createElement(\"link\");\n", - " element.onload = on_load;\n", - " element.onerror = on_error;\n", - " element.rel = \"stylesheet\";\n", - " element.type = \"text/css\";\n", - " element.href = url;\n", - " console.debug(\"Bokeh: injecting link tag for BokehJS stylesheet: \", url);\n", - " document.body.appendChild(element);\n", - " }\n", - "\n", - " for (var i = 0; i < js_urls.length; i++) {\n", - " var url = js_urls[i];\n", - " var element = document.createElement('script');\n", - " element.onload = on_load;\n", - " element.onerror = on_error;\n", - " element.async = false;\n", - " element.src = url;\n", - " console.debug(\"Bokeh: injecting script tag for BokehJS library: \", url);\n", - " document.head.appendChild(element);\n", - " }\n", - " };var element = document.getElementById(\"1001\");\n", - " if (element == null) {\n", - " console.error(\"Bokeh: ERROR: autoload.js configured with elementid '1001' but no matching script tag was found. \")\n", - " return false;\n", - " }\n", - "\n", - " function inject_raw_css(css) {\n", - " const element = document.createElement(\"style\");\n", - " element.appendChild(document.createTextNode(css));\n", - " document.body.appendChild(element);\n", - " }\n", - "\n", - " var js_urls = [\"https://cdn.pydata.org/bokeh/release/bokeh-1.3.4.min.js\", \"https://cdn.pydata.org/bokeh/release/bokeh-widgets-1.3.4.min.js\", \"https://cdn.pydata.org/bokeh/release/bokeh-tables-1.3.4.min.js\", \"https://cdn.pydata.org/bokeh/release/bokeh-gl-1.3.4.min.js\"];\n", - " var css_urls = [];\n", - "\n", - " var inline_js = [\n", - " function(Bokeh) {\n", - " Bokeh.set_log_level(\"info\");\n", - " },\n", - " \n", - " function(Bokeh) {\n", - " \n", - " },\n", - " function(Bokeh) {} // ensure no trailing comma for IE\n", - " ];\n", - "\n", - " function run_inline_js() {\n", - " \n", - " if ((root.Bokeh !== undefined) || (force === true)) {\n", - " for (var i = 0; i < inline_js.length; i++) {\n", - " inline_js[i].call(root, root.Bokeh);\n", - " }if (force === true) {\n", - " display_loaded();\n", - " }} else if (Date.now() < root._bokeh_timeout) {\n", - " setTimeout(run_inline_js, 100);\n", - " } else if (!root._bokeh_failed_load) {\n", - " console.log(\"Bokeh: BokehJS failed to load within specified timeout.\");\n", - " root._bokeh_failed_load = true;\n", - " } else if (force !== true) {\n", - " var cell = $(document.getElementById(\"1001\")).parents('.cell').data().cell;\n", - " cell.output_area.append_execute_result(NB_LOAD_WARNING)\n", - " }\n", - "\n", - " }\n", - "\n", - " if (root._bokeh_is_loading === 0) {\n", - " console.debug(\"Bokeh: BokehJS loaded, going straight to plotting\");\n", - " run_inline_js();\n", - " } else {\n", - " load_libs(css_urls, js_urls, function() {\n", - " console.debug(\"Bokeh: BokehJS plotting callback run at\", now());\n", - " run_inline_js();\n", - " });\n", - " }\n", - "}(window));" - ], - "application/vnd.bokehjs_load.v0+json": "\n(function(root) {\n function now() {\n return new Date();\n }\n\n var force = true;\n\n if (typeof root._bokeh_onload_callbacks === \"undefined\" || force === true) {\n root._bokeh_onload_callbacks = [];\n root._bokeh_is_loading = undefined;\n }\n\n \n\n \n if (typeof (root._bokeh_timeout) === \"undefined\" || force === true) {\n root._bokeh_timeout = Date.now() + 5000;\n root._bokeh_failed_load = false;\n }\n\n var NB_LOAD_WARNING = {'data': {'text/html':\n \"<div style='background-color: #fdd'>\\n\"+\n \"<p>\\n\"+\n \"BokehJS does not appear to have successfully loaded. If loading BokehJS from CDN, this \\n\"+\n \"may be due to a slow or bad network connection. Possible fixes:\\n\"+\n \"</p>\\n\"+\n \"<ul>\\n\"+\n \"<li>re-rerun `output_notebook()` to attempt to load from CDN again, or</li>\\n\"+\n \"<li>use INLINE resources instead, as so:</li>\\n\"+\n \"</ul>\\n\"+\n \"<code>\\n\"+\n \"from bokeh.resources import INLINE\\n\"+\n \"output_notebook(resources=INLINE)\\n\"+\n \"</code>\\n\"+\n \"</div>\"}};\n\n function display_loaded() {\n var el = document.getElementById(\"1001\");\n if (el != null) {\n el.textContent = \"BokehJS is loading...\";\n }\n if (root.Bokeh !== undefined) {\n if (el != null) {\n el.textContent = \"BokehJS \" + root.Bokeh.version + \" successfully loaded.\";\n }\n } else if (Date.now() < root._bokeh_timeout) {\n setTimeout(display_loaded, 100)\n }\n }\n\n\n function run_callbacks() {\n try {\n root._bokeh_onload_callbacks.forEach(function(callback) {\n if (callback != null)\n callback();\n });\n } finally {\n delete root._bokeh_onload_callbacks\n }\n console.debug(\"Bokeh: all callbacks have finished\");\n }\n\n function load_libs(css_urls, js_urls, callback) {\n if (css_urls == null) css_urls = [];\n if (js_urls == null) js_urls = [];\n\n root._bokeh_onload_callbacks.push(callback);\n if (root._bokeh_is_loading > 0) {\n console.debug(\"Bokeh: BokehJS is being loaded, scheduling callback at\", now());\n return null;\n }\n if (js_urls == null || js_urls.length === 0) {\n run_callbacks();\n return null;\n }\n console.debug(\"Bokeh: BokehJS not loaded, scheduling load and callback at\", now());\n root._bokeh_is_loading = css_urls.length + js_urls.length;\n\n function on_load() {\n root._bokeh_is_loading--;\n if (root._bokeh_is_loading === 0) {\n console.debug(\"Bokeh: all BokehJS libraries/stylesheets loaded\");\n run_callbacks()\n }\n }\n\n function on_error() {\n console.error(\"failed to load \" + url);\n }\n\n for (var i = 0; i < css_urls.length; i++) {\n var url = css_urls[i];\n const element = document.createElement(\"link\");\n element.onload = on_load;\n element.onerror = on_error;\n element.rel = \"stylesheet\";\n element.type = \"text/css\";\n element.href = url;\n console.debug(\"Bokeh: injecting link tag for BokehJS stylesheet: \", url);\n document.body.appendChild(element);\n }\n\n for (var i = 0; i < js_urls.length; i++) {\n var url = js_urls[i];\n var element = document.createElement('script');\n element.onload = on_load;\n element.onerror = on_error;\n element.async = false;\n element.src = url;\n console.debug(\"Bokeh: injecting script tag for BokehJS library: \", url);\n document.head.appendChild(element);\n }\n };var element = document.getElementById(\"1001\");\n if (element == null) {\n console.error(\"Bokeh: ERROR: autoload.js configured with elementid '1001' but no matching script tag was found. \")\n return false;\n }\n\n function inject_raw_css(css) {\n const element = document.createElement(\"style\");\n element.appendChild(document.createTextNode(css));\n document.body.appendChild(element);\n }\n\n var js_urls = [\"https://cdn.pydata.org/bokeh/release/bokeh-1.3.4.min.js\", \"https://cdn.pydata.org/bokeh/release/bokeh-widgets-1.3.4.min.js\", \"https://cdn.pydata.org/bokeh/release/bokeh-tables-1.3.4.min.js\", \"https://cdn.pydata.org/bokeh/release/bokeh-gl-1.3.4.min.js\"];\n var css_urls = [];\n\n var inline_js = [\n function(Bokeh) {\n Bokeh.set_log_level(\"info\");\n },\n \n function(Bokeh) {\n \n },\n function(Bokeh) {} // ensure no trailing comma for IE\n ];\n\n function run_inline_js() {\n \n if ((root.Bokeh !== undefined) || (force === true)) {\n for (var i = 0; i < inline_js.length; i++) {\n inline_js[i].call(root, root.Bokeh);\n }if (force === true) {\n display_loaded();\n }} else if (Date.now() < root._bokeh_timeout) {\n setTimeout(run_inline_js, 100);\n } else if (!root._bokeh_failed_load) {\n console.log(\"Bokeh: BokehJS failed to load within specified timeout.\");\n root._bokeh_failed_load = true;\n } else if (force !== true) {\n var cell = $(document.getElementById(\"1001\")).parents('.cell').data().cell;\n cell.output_area.append_execute_result(NB_LOAD_WARNING)\n }\n\n }\n\n if (root._bokeh_is_loading === 0) {\n console.debug(\"Bokeh: BokehJS loaded, going straight to plotting\");\n run_inline_js();\n } else {\n load_libs(css_urls, js_urls, function() {\n console.debug(\"Bokeh: BokehJS plotting callback run at\", now());\n run_inline_js();\n });\n }\n}(window));" - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "import os\n", "import pandas as pd\n", @@ -476,7 +149,7 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:18.897784Z", @@ -484,1569 +157,7 @@ }, "scrolled": true }, - "outputs": [ - { - "data": { - "text/html": [ - "<div>\n", - "<style scoped>\n", - " .dataframe tbody tr th:only-of-type {\n", - " vertical-align: middle;\n", - " }\n", - "\n", - " .dataframe tbody tr th {\n", - " vertical-align: top;\n", - " }\n", - "\n", - " .dataframe thead th {\n", - " text-align: right;\n", - " }\n", - "</style>\n", - "<table border=\"1\" class=\"dataframe\">\n", - " <thead>\n", - " <tr style=\"text-align: right;\">\n", - " <th></th>\n", - " <th>energy_RS</th>\n", - " <th>energy_ZB</th>\n", - " <th>energy_diff</th>\n", - " <th>min_struc_type</th>\n", - " <th>Z(A)</th>\n", - " <th>Z(B)</th>\n", - " <th>period(A)</th>\n", - " <th>period(B)</th>\n", - " <th>IP(A)</th>\n", - " <th>IP(B)</th>\n", - " <th>...</th>\n", - " <th>E_HOMO(A)</th>\n", - " <th>E_HOMO(B)</th>\n", - " <th>E_LUMO(A)</th>\n", - " <th>E_LUMO(B)</th>\n", - " <th>r_s(A)</th>\n", - " <th>r_s(B)</th>\n", - " <th>r_p(A)</th>\n", - " <th>r_p(B)</th>\n", - " <th>r_d(A)</th>\n", - " <th>r_d(B)</th>\n", - " </tr>\n", - " </thead>\n", - " <tbody>\n", - " <tr>\n", - " <th>AgBr</th>\n", - " <td>-108781.333959</td>\n", - " <td>-108781.303925</td>\n", - " <td>-0.030033</td>\n", - " <td>RS</td>\n", - " <td>47.0</td>\n", - " <td>35.0</td>\n", - " <td>5.0</td>\n", - " <td>4.0</td>\n", - " <td>-8.0581</td>\n", - " <td>-12.649600</td>\n", - " <td>...</td>\n", - " <td>-4.710</td>\n", - " <td>-8.001</td>\n", - " <td>-0.479</td>\n", - " <td>0.708</td>\n", - " <td>1.32</td>\n", - " <td>0.75</td>\n", - " <td>1.88</td>\n", - " <td>0.88</td>\n", - " <td>2.97</td>\n", - " <td>1.87</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AgCl</th>\n", - " <td>-79397.451083</td>\n", - " <td>-79397.408285</td>\n", - " <td>-0.042797</td>\n", - " <td>RS</td>\n", - " <td>47.0</td>\n", - " <td>17.0</td>\n", - " <td>5.0</td>\n", - " <td>3.0</td>\n", - " <td>-8.0581</td>\n", - " <td>-13.901800</td>\n", - " <td>...</td>\n", - " <td>-4.710</td>\n", - " <td>-8.700</td>\n", - " <td>-0.479</td>\n", - " <td>0.574</td>\n", - " <td>1.32</td>\n", - " <td>0.68</td>\n", - " <td>1.88</td>\n", - " <td>0.76</td>\n", - " <td>2.97</td>\n", - " <td>1.67</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AgF</th>\n", - " <td>-74477.428165</td>\n", - " <td>-74477.274407</td>\n", - " <td>-0.153758</td>\n", - " <td>RS</td>\n", - " <td>47.0</td>\n", - " <td>9.0</td>\n", - " <td>5.0</td>\n", - " <td>2.0</td>\n", - " <td>-8.0581</td>\n", - " <td>-19.404301</td>\n", - " <td>...</td>\n", - " <td>-4.710</td>\n", - " <td>-11.294</td>\n", - " <td>-0.479</td>\n", - " <td>1.251</td>\n", - " <td>1.32</td>\n", - " <td>0.41</td>\n", - " <td>1.88</td>\n", - " <td>0.37</td>\n", - " <td>2.97</td>\n", - " <td>1.43</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AgI</th>\n", - " <td>-171339.208181</td>\n", - " <td>-171339.245107</td>\n", - " <td>0.036925</td>\n", - " <td>ZB</td>\n", - " <td>47.0</td>\n", - " <td>53.0</td>\n", - " <td>5.0</td>\n", - " <td>5.0</td>\n", - " <td>-8.0581</td>\n", - " <td>-11.257100</td>\n", - " <td>...</td>\n", - " <td>-4.710</td>\n", - " <td>-7.236</td>\n", - " <td>-0.479</td>\n", - " <td>0.213</td>\n", - " <td>1.32</td>\n", - " <td>0.90</td>\n", - " <td>1.88</td>\n", - " <td>1.07</td>\n", - " <td>2.97</td>\n", - " <td>1.72</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AlAs</th>\n", - " <td>-34200.077513</td>\n", - " <td>-34200.290775</td>\n", - " <td>0.213262</td>\n", - " <td>ZB</td>\n", - " <td>13.0</td>\n", - " <td>33.0</td>\n", - " <td>3.0</td>\n", - " <td>4.0</td>\n", - " <td>-5.7805</td>\n", - " <td>-9.261900</td>\n", - " <td>...</td>\n", - " <td>-2.784</td>\n", - " <td>-5.341</td>\n", - " <td>0.695</td>\n", - " <td>0.064</td>\n", - " <td>1.09</td>\n", - " <td>0.85</td>\n", - " <td>1.39</td>\n", - " <td>1.04</td>\n", - " <td>1.94</td>\n", - " <td>2.02</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AlN</th>\n", - " <td>-4036.429049</td>\n", - " <td>-4036.501998</td>\n", - " <td>0.072949</td>\n", - " <td>ZB</td>\n", - " <td>13.0</td>\n", - " <td>7.0</td>\n", - " <td>3.0</td>\n", - " <td>2.0</td>\n", - " <td>-5.7805</td>\n", - " <td>-13.585200</td>\n", - " <td>...</td>\n", - " <td>-2.784</td>\n", - " <td>-7.239</td>\n", - " <td>0.695</td>\n", - " <td>3.057</td>\n", - " <td>1.09</td>\n", - " <td>0.54</td>\n", - " <td>1.39</td>\n", - " <td>0.51</td>\n", - " <td>1.94</td>\n", - " <td>1.54</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AlP</th>\n", - " <td>-7940.862745</td>\n", - " <td>-7941.081704</td>\n", - " <td>0.218958</td>\n", - " <td>ZB</td>\n", - " <td>13.0</td>\n", - " <td>15.0</td>\n", - " <td>3.0</td>\n", - " <td>3.0</td>\n", - " <td>-5.7805</td>\n", - " <td>-9.750600</td>\n", - " <td>...</td>\n", - " <td>-2.784</td>\n", - " <td>-5.596</td>\n", - " <td>0.695</td>\n", - " <td>0.183</td>\n", - " <td>1.09</td>\n", - " <td>0.83</td>\n", - " <td>1.39</td>\n", - " <td>0.97</td>\n", - " <td>1.94</td>\n", - " <td>1.77</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AlSb</th>\n", - " <td>-92644.192004</td>\n", - " <td>-92644.348873</td>\n", - " <td>0.156869</td>\n", - " <td>ZB</td>\n", - " <td>13.0</td>\n", - " <td>51.0</td>\n", - " <td>3.0</td>\n", - " <td>5.0</td>\n", - " <td>-5.7805</td>\n", - " <td>-8.468300</td>\n", - " <td>...</td>\n", - " <td>-2.784</td>\n", - " <td>-4.991</td>\n", - " <td>0.695</td>\n", - " <td>0.105</td>\n", - " <td>1.09</td>\n", - " <td>1.00</td>\n", - " <td>1.39</td>\n", - " <td>1.23</td>\n", - " <td>1.94</td>\n", - " <td>2.06</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AsGa</th>\n", - " <td>-57457.679958</td>\n", - " <td>-57457.954236</td>\n", - " <td>0.274278</td>\n", - " <td>ZB</td>\n", - " <td>31.0</td>\n", - " <td>33.0</td>\n", - " <td>4.0</td>\n", - " <td>4.0</td>\n", - " <td>-5.8182</td>\n", - " <td>-9.261900</td>\n", - " <td>...</td>\n", - " <td>-2.732</td>\n", - " <td>-5.341</td>\n", - " <td>0.130</td>\n", - " <td>0.064</td>\n", - " <td>0.99</td>\n", - " <td>0.85</td>\n", - " <td>1.33</td>\n", - " <td>1.04</td>\n", - " <td>2.16</td>\n", - " <td>2.02</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AsB</th>\n", - " <td>-31239.347344</td>\n", - " <td>-31240.222322</td>\n", - " <td>0.874978</td>\n", - " <td>ZB</td>\n", - " <td>5.0</td>\n", - " <td>33.0</td>\n", - " <td>2.0</td>\n", - " <td>4.0</td>\n", - " <td>-8.1900</td>\n", - " <td>-9.261900</td>\n", - " <td>...</td>\n", - " <td>-3.715</td>\n", - " <td>-5.341</td>\n", - " <td>2.248</td>\n", - " <td>0.064</td>\n", - " <td>0.81</td>\n", - " <td>0.85</td>\n", - " <td>0.83</td>\n", - " <td>1.04</td>\n", - " <td>1.95</td>\n", - " <td>2.02</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BN</th>\n", - " <td>-1075.033415</td>\n", - " <td>-1076.745496</td>\n", - " <td>1.712080</td>\n", - " <td>ZB</td>\n", - " <td>5.0</td>\n", - " <td>7.0</td>\n", - " <td>2.0</td>\n", - " <td>2.0</td>\n", - " <td>-8.1900</td>\n", - " <td>-13.585200</td>\n", - " <td>...</td>\n", - " <td>-3.715</td>\n", - " <td>-7.239</td>\n", - " <td>2.248</td>\n", - " <td>3.057</td>\n", - " <td>0.81</td>\n", - " <td>0.54</td>\n", - " <td>0.83</td>\n", - " <td>0.51</td>\n", - " <td>1.95</td>\n", - " <td>1.54</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BP</th>\n", - " <td>-4980.272420</td>\n", - " <td>-4981.291645</td>\n", - " <td>1.019225</td>\n", - " <td>ZB</td>\n", - " <td>5.0</td>\n", - " <td>15.0</td>\n", - " <td>2.0</td>\n", - " <td>3.0</td>\n", - " <td>-8.1900</td>\n", - " <td>-9.750600</td>\n", - " <td>...</td>\n", - " <td>-3.715</td>\n", - " <td>-5.596</td>\n", - " <td>2.248</td>\n", - " <td>0.183</td>\n", - " <td>0.81</td>\n", - " <td>0.83</td>\n", - " <td>0.83</td>\n", - " <td>0.97</td>\n", - " <td>1.95</td>\n", - " <td>1.77</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BSb</th>\n", - " <td>-89683.613701</td>\n", - " <td>-89684.194551</td>\n", - " <td>0.580849</td>\n", - " <td>ZB</td>\n", - " <td>5.0</td>\n", - " <td>51.0</td>\n", - " <td>2.0</td>\n", - " <td>5.0</td>\n", - " <td>-8.1900</td>\n", - " <td>-8.468300</td>\n", - " <td>...</td>\n", - " <td>-3.715</td>\n", - " <td>-4.991</td>\n", - " <td>2.248</td>\n", - " <td>0.105</td>\n", - " <td>0.81</td>\n", - " <td>1.00</td>\n", - " <td>0.83</td>\n", - " <td>1.23</td>\n", - " <td>1.95</td>\n", - " <td>2.06</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BaO</th>\n", - " <td>-113504.826963</td>\n", - " <td>-113504.733965</td>\n", - " <td>-0.092999</td>\n", - " <td>RS</td>\n", - " <td>56.0</td>\n", - " <td>8.0</td>\n", - " <td>6.0</td>\n", - " <td>2.0</td>\n", - " <td>-5.5157</td>\n", - " <td>-16.433201</td>\n", - " <td>...</td>\n", - " <td>-3.346</td>\n", - " <td>-9.197</td>\n", - " <td>-2.129</td>\n", - " <td>2.541</td>\n", - " <td>2.15</td>\n", - " <td>0.46</td>\n", - " <td>2.63</td>\n", - " <td>0.43</td>\n", - " <td>1.35</td>\n", - " <td>2.22</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BaS</th>\n", - " <td>-117910.270940</td>\n", - " <td>-117909.951178</td>\n", - " <td>-0.319762</td>\n", - " <td>RS</td>\n", - " <td>56.0</td>\n", - " <td>16.0</td>\n", - " <td>6.0</td>\n", - " <td>3.0</td>\n", - " <td>-5.5157</td>\n", - " <td>-11.795100</td>\n", - " <td>...</td>\n", - " <td>-3.346</td>\n", - " <td>-7.106</td>\n", - " <td>-2.129</td>\n", - " <td>0.642</td>\n", - " <td>2.15</td>\n", - " <td>0.74</td>\n", - " <td>2.63</td>\n", - " <td>0.85</td>\n", - " <td>1.35</td>\n", - " <td>2.37</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BaSe</th>\n", - " <td>-145716.769672</td>\n", - " <td>-145716.426227</td>\n", - " <td>-0.343445</td>\n", - " <td>RS</td>\n", - " <td>56.0</td>\n", - " <td>34.0</td>\n", - " <td>6.0</td>\n", - " <td>4.0</td>\n", - " <td>-5.5157</td>\n", - " <td>-10.946000</td>\n", - " <td>...</td>\n", - " <td>-3.346</td>\n", - " <td>-6.654</td>\n", - " <td>-2.129</td>\n", - " <td>1.316</td>\n", - " <td>2.15</td>\n", - " <td>0.80</td>\n", - " <td>2.63</td>\n", - " <td>0.95</td>\n", - " <td>1.35</td>\n", - " <td>2.18</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BaTe</th>\n", - " <td>-206204.229045</td>\n", - " <td>-206203.853659</td>\n", - " <td>-0.375387</td>\n", - " <td>RS</td>\n", - " <td>56.0</td>\n", - " <td>52.0</td>\n", - " <td>6.0</td>\n", - " <td>5.0</td>\n", - " <td>-5.5157</td>\n", - " <td>-9.866700</td>\n", - " <td>...</td>\n", - " <td>-3.346</td>\n", - " <td>-6.109</td>\n", - " <td>-2.129</td>\n", - " <td>0.099</td>\n", - " <td>2.15</td>\n", - " <td>0.94</td>\n", - " <td>2.63</td>\n", - " <td>1.14</td>\n", - " <td>1.35</td>\n", - " <td>1.83</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BeO</th>\n", - " <td>-1218.439958</td>\n", - " <td>-1219.131796</td>\n", - " <td>0.691838</td>\n", - " <td>ZB</td>\n", - " <td>4.0</td>\n", - " <td>8.0</td>\n", - " <td>2.0</td>\n", - " <td>2.0</td>\n", - " <td>-9.4594</td>\n", - " <td>-16.433201</td>\n", - " <td>...</td>\n", - " <td>-5.600</td>\n", - " <td>-9.197</td>\n", - " <td>-2.098</td>\n", - " <td>2.541</td>\n", - " <td>1.08</td>\n", - " <td>0.46</td>\n", - " <td>1.21</td>\n", - " <td>0.43</td>\n", - " <td>2.88</td>\n", - " <td>2.22</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BeS</th>\n", - " <td>-5622.515539</td>\n", - " <td>-5623.021867</td>\n", - " <td>0.506328</td>\n", - " <td>ZB</td>\n", - " <td>4.0</td>\n", - " <td>16.0</td>\n", - " <td>2.0</td>\n", - " <td>3.0</td>\n", - " <td>-9.4594</td>\n", - " <td>-11.795100</td>\n", - " <td>...</td>\n", - " <td>-5.600</td>\n", - " <td>-7.106</td>\n", - " <td>-2.098</td>\n", - " <td>0.642</td>\n", - " <td>1.08</td>\n", - " <td>0.74</td>\n", - " <td>1.21</td>\n", - " <td>0.85</td>\n", - " <td>2.88</td>\n", - " <td>2.37</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BeSe</th>\n", - " <td>-33428.796762</td>\n", - " <td>-33429.291703</td>\n", - " <td>0.494940</td>\n", - " <td>ZB</td>\n", - " <td>4.0</td>\n", - " <td>34.0</td>\n", - " <td>2.0</td>\n", - " <td>4.0</td>\n", - " <td>-9.4594</td>\n", - " <td>-10.946000</td>\n", - " <td>...</td>\n", - " <td>-5.600</td>\n", - " <td>-6.654</td>\n", - " <td>-2.098</td>\n", - " <td>1.316</td>\n", - " <td>1.08</td>\n", - " <td>0.80</td>\n", - " <td>1.21</td>\n", - " <td>0.95</td>\n", - " <td>2.88</td>\n", - " <td>2.18</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BeTe</th>\n", - " <td>-93916.104186</td>\n", - " <td>-93916.572772</td>\n", - " <td>0.468586</td>\n", - " <td>ZB</td>\n", - " <td>4.0</td>\n", - " <td>52.0</td>\n", - " <td>2.0</td>\n", - " <td>5.0</td>\n", - " <td>-9.4594</td>\n", - " <td>-9.866700</td>\n", - " <td>...</td>\n", - " <td>-5.600</td>\n", - " <td>-6.109</td>\n", - " <td>-2.098</td>\n", - " <td>0.099</td>\n", - " <td>1.08</td>\n", - " <td>0.94</td>\n", - " <td>1.21</td>\n", - " <td>1.14</td>\n", - " <td>2.88</td>\n", - " <td>1.83</td>\n", - " </tr>\n", - " <tr>\n", - " <th>C2</th>\n", - " <td>-1026.548820</td>\n", - " <td>-1029.177424</td>\n", - " <td>2.628604</td>\n", - " <td>ZB</td>\n", - " <td>6.0</td>\n", - " <td>6.0</td>\n", - " <td>2.0</td>\n", - " <td>2.0</td>\n", - " <td>-10.8517</td>\n", - " <td>-10.851700</td>\n", - " <td>...</td>\n", - " <td>-5.416</td>\n", - " <td>-5.416</td>\n", - " <td>1.992</td>\n", - " <td>1.992</td>\n", - " <td>0.64</td>\n", - " <td>0.64</td>\n", - " <td>0.63</td>\n", - " <td>0.63</td>\n", - " <td>1.63</td>\n", - " <td>1.63</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CaO</th>\n", - " <td>-10276.901085</td>\n", - " <td>-10276.635866</td>\n", - " <td>-0.265219</td>\n", - " <td>RS</td>\n", - " <td>20.0</td>\n", - " <td>8.0</td>\n", - " <td>4.0</td>\n", - " <td>2.0</td>\n", - " <td>-6.4280</td>\n", - " <td>-16.433201</td>\n", - " <td>...</td>\n", - " <td>-3.864</td>\n", - " <td>-9.197</td>\n", - " <td>-2.133</td>\n", - " <td>2.541</td>\n", - " <td>1.76</td>\n", - " <td>0.46</td>\n", - " <td>2.32</td>\n", - " <td>0.43</td>\n", - " <td>0.68</td>\n", - " <td>2.22</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CaS</th>\n", - " <td>-14681.946741</td>\n", - " <td>-14681.577608</td>\n", - " <td>-0.369133</td>\n", - " <td>RS</td>\n", - " <td>20.0</td>\n", - " <td>16.0</td>\n", - " <td>4.0</td>\n", - " <td>3.0</td>\n", - " <td>-6.4280</td>\n", - " <td>-11.795100</td>\n", - " <td>...</td>\n", - " <td>-3.864</td>\n", - " <td>-7.106</td>\n", - " <td>-2.133</td>\n", - " <td>0.642</td>\n", - " <td>1.76</td>\n", - " <td>0.74</td>\n", - " <td>2.32</td>\n", - " <td>0.85</td>\n", - " <td>0.68</td>\n", - " <td>2.37</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CaSe</th>\n", - " <td>-42488.352920</td>\n", - " <td>-42487.992122</td>\n", - " <td>-0.360798</td>\n", - " <td>RS</td>\n", - " <td>20.0</td>\n", - " <td>34.0</td>\n", - " <td>4.0</td>\n", - " <td>4.0</td>\n", - " <td>-6.4280</td>\n", - " <td>-10.946000</td>\n", - " <td>...</td>\n", - " <td>-3.864</td>\n", - " <td>-6.654</td>\n", - " <td>-2.133</td>\n", - " <td>1.316</td>\n", - " <td>1.76</td>\n", - " <td>0.80</td>\n", - " <td>2.32</td>\n", - " <td>0.95</td>\n", - " <td>0.68</td>\n", - " <td>2.18</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CaTe</th>\n", - " <td>-102975.696119</td>\n", - " <td>-102975.345663</td>\n", - " <td>-0.350456</td>\n", - " <td>RS</td>\n", - " <td>20.0</td>\n", - " <td>52.0</td>\n", - " <td>4.0</td>\n", - " <td>5.0</td>\n", - " <td>-6.4280</td>\n", - " <td>-9.866700</td>\n", - " <td>...</td>\n", - " <td>-3.864</td>\n", - " <td>-6.109</td>\n", - " <td>-2.133</td>\n", - " <td>0.099</td>\n", - " <td>1.76</td>\n", - " <td>0.94</td>\n", - " <td>2.32</td>\n", - " <td>1.14</td>\n", - " <td>0.68</td>\n", - " <td>1.83</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CdO</th>\n", - " <td>-78015.168309</td>\n", - " <td>-78015.084148</td>\n", - " <td>-0.084161</td>\n", - " <td>RS</td>\n", - " <td>48.0</td>\n", - " <td>8.0</td>\n", - " <td>5.0</td>\n", - " <td>2.0</td>\n", - " <td>-9.5814</td>\n", - " <td>-16.433201</td>\n", - " <td>...</td>\n", - " <td>-5.952</td>\n", - " <td>-9.197</td>\n", - " <td>-1.309</td>\n", - " <td>2.541</td>\n", - " <td>1.23</td>\n", - " <td>0.46</td>\n", - " <td>1.74</td>\n", - " <td>0.43</td>\n", - " <td>2.60</td>\n", - " <td>2.22</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CdS</th>\n", - " <td>-82420.563362</td>\n", - " <td>-82420.636035</td>\n", - " <td>0.072673</td>\n", - " <td>ZB</td>\n", - " <td>48.0</td>\n", - " <td>16.0</td>\n", - " <td>5.0</td>\n", - " <td>3.0</td>\n", - " <td>-9.5814</td>\n", - " <td>-11.795100</td>\n", - " <td>...</td>\n", - " <td>-5.952</td>\n", - " <td>-7.106</td>\n", - " <td>-1.309</td>\n", - " <td>0.642</td>\n", - " <td>1.23</td>\n", - " <td>0.74</td>\n", - " <td>1.74</td>\n", - " <td>0.85</td>\n", - " <td>2.60</td>\n", - " <td>2.37</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CdSe</th>\n", - " <td>-110227.061261</td>\n", - " <td>-110227.144833</td>\n", - " <td>0.083572</td>\n", - " <td>ZB</td>\n", - " <td>48.0</td>\n", - " <td>34.0</td>\n", - " <td>5.0</td>\n", - " <td>4.0</td>\n", - " <td>-9.5814</td>\n", - " <td>-10.946000</td>\n", - " <td>...</td>\n", - " <td>-5.952</td>\n", - " <td>-6.654</td>\n", - " <td>-1.309</td>\n", - " <td>1.316</td>\n", - " <td>1.23</td>\n", - " <td>0.80</td>\n", - " <td>1.74</td>\n", - " <td>0.95</td>\n", - " <td>2.60</td>\n", - " <td>2.18</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CdTe</th>\n", - " <td>-170714.589312</td>\n", - " <td>-170714.703852</td>\n", - " <td>0.114540</td>\n", - " <td>ZB</td>\n", - " <td>48.0</td>\n", - " <td>52.0</td>\n", - " <td>5.0</td>\n", - " <td>5.0</td>\n", - " <td>-9.5814</td>\n", - " <td>-9.866700</td>\n", - " <td>...</td>\n", - " <td>-5.952</td>\n", - " <td>-6.109</td>\n", - " <td>-1.309</td>\n", - " <td>0.099</td>\n", - " <td>1.23</td>\n", - " <td>0.94</td>\n", - " <td>1.74</td>\n", - " <td>1.14</td>\n", - " <td>2.60</td>\n", - " <td>1.83</td>\n", - " </tr>\n", - " <tr>\n", - " <th>...</th>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BrLi</th>\n", - " <td>-35758.254037</td>\n", - " <td>-35758.221290</td>\n", - " <td>-0.032746</td>\n", - " <td>RS</td>\n", - " <td>3.0</td>\n", - " <td>35.0</td>\n", - " <td>2.0</td>\n", - " <td>4.0</td>\n", - " <td>-5.3291</td>\n", - " <td>-12.649600</td>\n", - " <td>...</td>\n", - " <td>-2.874</td>\n", - " <td>-8.001</td>\n", - " <td>-0.978</td>\n", - " <td>0.708</td>\n", - " <td>1.65</td>\n", - " <td>0.75</td>\n", - " <td>2.00</td>\n", - " <td>0.88</td>\n", - " <td>6.93</td>\n", - " <td>1.87</td>\n", - " </tr>\n", - " <tr>\n", - " <th>ClLi</th>\n", - " <td>-6374.542821</td>\n", - " <td>-6374.504440</td>\n", - " <td>-0.038381</td>\n", - " <td>RS</td>\n", - " <td>3.0</td>\n", - " <td>17.0</td>\n", - " <td>2.0</td>\n", - " <td>3.0</td>\n", - " <td>-5.3291</td>\n", - " <td>-13.901800</td>\n", - " <td>...</td>\n", - " <td>-2.874</td>\n", - " <td>-8.700</td>\n", - " <td>-0.978</td>\n", - " <td>0.574</td>\n", - " <td>1.65</td>\n", - " <td>0.68</td>\n", - " <td>2.00</td>\n", - " <td>0.76</td>\n", - " <td>6.93</td>\n", - " <td>1.67</td>\n", - " </tr>\n", - " <tr>\n", - " <th>FLi</th>\n", - " <td>-1455.242231</td>\n", - " <td>-1455.182743</td>\n", - " <td>-0.059488</td>\n", - " <td>RS</td>\n", - " <td>3.0</td>\n", - " <td>9.0</td>\n", - " <td>2.0</td>\n", - " <td>2.0</td>\n", - " <td>-5.3291</td>\n", - " <td>-19.404301</td>\n", - " <td>...</td>\n", - " <td>-2.874</td>\n", - " <td>-11.294</td>\n", - " <td>-0.978</td>\n", - " <td>1.251</td>\n", - " <td>1.65</td>\n", - " <td>0.41</td>\n", - " <td>2.00</td>\n", - " <td>0.37</td>\n", - " <td>6.93</td>\n", - " <td>1.43</td>\n", - " </tr>\n", - " <tr>\n", - " <th>ILi</th>\n", - " <td>-98315.905042</td>\n", - " <td>-98315.883382</td>\n", - " <td>-0.021661</td>\n", - " <td>RS</td>\n", - " <td>3.0</td>\n", - " <td>53.0</td>\n", - " <td>2.0</td>\n", - " <td>5.0</td>\n", - " <td>-5.3291</td>\n", - " <td>-11.257100</td>\n", - " <td>...</td>\n", - " <td>-2.874</td>\n", - " <td>-7.236</td>\n", - " <td>-0.978</td>\n", - " <td>0.213</td>\n", - " <td>1.65</td>\n", - " <td>0.90</td>\n", - " <td>2.00</td>\n", - " <td>1.07</td>\n", - " <td>6.93</td>\n", - " <td>1.72</td>\n", - " </tr>\n", - " <tr>\n", - " <th>MgO</th>\n", - " <td>-3737.074745</td>\n", - " <td>-3736.842470</td>\n", - " <td>-0.232275</td>\n", - " <td>RS</td>\n", - " <td>12.0</td>\n", - " <td>8.0</td>\n", - " <td>3.0</td>\n", - " <td>2.0</td>\n", - " <td>-8.0371</td>\n", - " <td>-16.433201</td>\n", - " <td>...</td>\n", - " <td>-4.782</td>\n", - " <td>-9.197</td>\n", - " <td>-1.358</td>\n", - " <td>2.541</td>\n", - " <td>1.33</td>\n", - " <td>0.46</td>\n", - " <td>1.90</td>\n", - " <td>0.43</td>\n", - " <td>3.17</td>\n", - " <td>2.22</td>\n", - " </tr>\n", - " <tr>\n", - " <th>MgS</th>\n", - " <td>-8141.593383</td>\n", - " <td>-8141.506684</td>\n", - " <td>-0.086700</td>\n", - " <td>RS</td>\n", - " <td>12.0</td>\n", - " <td>16.0</td>\n", - " <td>3.0</td>\n", - " <td>3.0</td>\n", - " <td>-8.0371</td>\n", - " <td>-11.795100</td>\n", - " <td>...</td>\n", - " <td>-4.782</td>\n", - " <td>-7.106</td>\n", - " <td>-1.358</td>\n", - " <td>0.642</td>\n", - " <td>1.33</td>\n", - " <td>0.74</td>\n", - " <td>1.90</td>\n", - " <td>0.85</td>\n", - " <td>3.17</td>\n", - " <td>2.37</td>\n", - " </tr>\n", - " <tr>\n", - " <th>MgSe</th>\n", - " <td>-35947.940031</td>\n", - " <td>-35947.884729</td>\n", - " <td>-0.055302</td>\n", - " <td>RS</td>\n", - " <td>12.0</td>\n", - " <td>34.0</td>\n", - " <td>3.0</td>\n", - " <td>4.0</td>\n", - " <td>-8.0371</td>\n", - " <td>-10.946000</td>\n", - " <td>...</td>\n", - " <td>-4.782</td>\n", - " <td>-6.654</td>\n", - " <td>-1.358</td>\n", - " <td>1.316</td>\n", - " <td>1.33</td>\n", - " <td>0.80</td>\n", - " <td>1.90</td>\n", - " <td>0.95</td>\n", - " <td>3.17</td>\n", - " <td>2.18</td>\n", - " </tr>\n", - " <tr>\n", - " <th>MgTe</th>\n", - " <td>-96435.238354</td>\n", - " <td>-96435.233762</td>\n", - " <td>-0.004591</td>\n", - " <td>RS</td>\n", - " <td>12.0</td>\n", - " <td>52.0</td>\n", - " <td>3.0</td>\n", - " <td>5.0</td>\n", - " <td>-8.0371</td>\n", - " <td>-9.866700</td>\n", - " <td>...</td>\n", - " <td>-4.782</td>\n", - " <td>-6.109</td>\n", - " <td>-1.358</td>\n", - " <td>0.099</td>\n", - " <td>1.33</td>\n", - " <td>0.94</td>\n", - " <td>1.90</td>\n", - " <td>1.14</td>\n", - " <td>3.17</td>\n", - " <td>1.83</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BrNa</th>\n", - " <td>-37859.126083</td>\n", - " <td>-37858.999655</td>\n", - " <td>-0.126429</td>\n", - " <td>RS</td>\n", - " <td>11.0</td>\n", - " <td>35.0</td>\n", - " <td>3.0</td>\n", - " <td>4.0</td>\n", - " <td>-5.2231</td>\n", - " <td>-12.649600</td>\n", - " <td>...</td>\n", - " <td>-2.819</td>\n", - " <td>-8.001</td>\n", - " <td>-0.718</td>\n", - " <td>0.708</td>\n", - " <td>1.71</td>\n", - " <td>0.75</td>\n", - " <td>2.60</td>\n", - " <td>0.88</td>\n", - " <td>6.57</td>\n", - " <td>1.87</td>\n", - " </tr>\n", - " <tr>\n", - " <th>ClNa</th>\n", - " <td>-8475.373434</td>\n", - " <td>-8475.240442</td>\n", - " <td>-0.132992</td>\n", - " <td>RS</td>\n", - " <td>11.0</td>\n", - " <td>17.0</td>\n", - " <td>3.0</td>\n", - " <td>3.0</td>\n", - " <td>-5.2231</td>\n", - " <td>-13.901800</td>\n", - " <td>...</td>\n", - " <td>-2.819</td>\n", - " <td>-8.700</td>\n", - " <td>-0.718</td>\n", - " <td>0.574</td>\n", - " <td>1.71</td>\n", - " <td>0.68</td>\n", - " <td>2.60</td>\n", - " <td>0.76</td>\n", - " <td>6.57</td>\n", - " <td>1.67</td>\n", - " </tr>\n", - " <tr>\n", - " <th>FNa</th>\n", - " <td>-3555.843406</td>\n", - " <td>-3555.697618</td>\n", - " <td>-0.145788</td>\n", - " <td>RS</td>\n", - " <td>11.0</td>\n", - " <td>9.0</td>\n", - " <td>3.0</td>\n", - " <td>2.0</td>\n", - " <td>-5.2231</td>\n", - " <td>-19.404301</td>\n", - " <td>...</td>\n", - " <td>-2.819</td>\n", - " <td>-11.294</td>\n", - " <td>-0.718</td>\n", - " <td>1.251</td>\n", - " <td>1.71</td>\n", - " <td>0.41</td>\n", - " <td>2.60</td>\n", - " <td>0.37</td>\n", - " <td>6.57</td>\n", - " <td>1.43</td>\n", - " </tr>\n", - " <tr>\n", - " <th>INa</th>\n", - " <td>-100416.816231</td>\n", - " <td>-100416.701393</td>\n", - " <td>-0.114838</td>\n", - " <td>RS</td>\n", - " <td>11.0</td>\n", - " <td>53.0</td>\n", - " <td>3.0</td>\n", - " <td>5.0</td>\n", - " <td>-5.2231</td>\n", - " <td>-11.257100</td>\n", - " <td>...</td>\n", - " <td>-2.819</td>\n", - " <td>-7.236</td>\n", - " <td>-0.718</td>\n", - " <td>0.213</td>\n", - " <td>1.71</td>\n", - " <td>0.90</td>\n", - " <td>2.60</td>\n", - " <td>1.07</td>\n", - " <td>6.57</td>\n", - " <td>1.72</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BrRb</th>\n", - " <td>-76473.689393</td>\n", - " <td>-76473.525572</td>\n", - " <td>-0.163821</td>\n", - " <td>RS</td>\n", - " <td>37.0</td>\n", - " <td>35.0</td>\n", - " <td>5.0</td>\n", - " <td>4.0</td>\n", - " <td>-4.2889</td>\n", - " <td>-12.649600</td>\n", - " <td>...</td>\n", - " <td>-2.360</td>\n", - " <td>-8.001</td>\n", - " <td>-0.705</td>\n", - " <td>0.708</td>\n", - " <td>2.24</td>\n", - " <td>0.75</td>\n", - " <td>3.20</td>\n", - " <td>0.88</td>\n", - " <td>1.96</td>\n", - " <td>1.87</td>\n", - " </tr>\n", - " <tr>\n", - " <th>ClRb</th>\n", - " <td>-47089.892923</td>\n", - " <td>-47089.732419</td>\n", - " <td>-0.160504</td>\n", - " <td>RS</td>\n", - " <td>37.0</td>\n", - " <td>17.0</td>\n", - " <td>5.0</td>\n", - " <td>3.0</td>\n", - " <td>-4.2889</td>\n", - " <td>-13.901800</td>\n", - " <td>...</td>\n", - " <td>-2.360</td>\n", - " <td>-8.700</td>\n", - " <td>-0.705</td>\n", - " <td>0.574</td>\n", - " <td>2.24</td>\n", - " <td>0.68</td>\n", - " <td>3.20</td>\n", - " <td>0.76</td>\n", - " <td>1.96</td>\n", - " <td>1.67</td>\n", - " </tr>\n", - " <tr>\n", - " <th>FRb</th>\n", - " <td>-42170.183659</td>\n", - " <td>-42170.048063</td>\n", - " <td>-0.135596</td>\n", - " <td>RS</td>\n", - " <td>37.0</td>\n", - " <td>9.0</td>\n", - " <td>5.0</td>\n", - " <td>2.0</td>\n", - " <td>-4.2889</td>\n", - " <td>-19.404301</td>\n", - " <td>...</td>\n", - " <td>-2.360</td>\n", - " <td>-11.294</td>\n", - " <td>-0.705</td>\n", - " <td>1.251</td>\n", - " <td>2.24</td>\n", - " <td>0.41</td>\n", - " <td>3.20</td>\n", - " <td>0.37</td>\n", - " <td>1.96</td>\n", - " <td>1.43</td>\n", - " </tr>\n", - " <tr>\n", - " <th>IRb</th>\n", - " <td>-139031.425413</td>\n", - " <td>-139031.258212</td>\n", - " <td>-0.167201</td>\n", - " <td>RS</td>\n", - " <td>37.0</td>\n", - " <td>53.0</td>\n", - " <td>5.0</td>\n", - " <td>5.0</td>\n", - " <td>-4.2889</td>\n", - " <td>-11.257100</td>\n", - " <td>...</td>\n", - " <td>-2.360</td>\n", - " <td>-7.236</td>\n", - " <td>-0.705</td>\n", - " <td>0.213</td>\n", - " <td>2.24</td>\n", - " <td>0.90</td>\n", - " <td>3.20</td>\n", - " <td>1.07</td>\n", - " <td>1.96</td>\n", - " <td>1.72</td>\n", - " </tr>\n", - " <tr>\n", - " <th>Si2</th>\n", - " <td>-7873.897162</td>\n", - " <td>-7874.176328</td>\n", - " <td>0.279166</td>\n", - " <td>ZB</td>\n", - " <td>14.0</td>\n", - " <td>14.0</td>\n", - " <td>3.0</td>\n", - " <td>3.0</td>\n", - " <td>-7.7577</td>\n", - " <td>-7.757700</td>\n", - " <td>...</td>\n", - " <td>-4.163</td>\n", - " <td>-4.163</td>\n", - " <td>0.440</td>\n", - " <td>0.440</td>\n", - " <td>0.94</td>\n", - " <td>0.94</td>\n", - " <td>1.13</td>\n", - " <td>1.13</td>\n", - " <td>1.89</td>\n", - " <td>1.89</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CSi</th>\n", - " <td>-4451.285599</td>\n", - " <td>-4451.954622</td>\n", - " <td>0.669024</td>\n", - " <td>ZB</td>\n", - " <td>14.0</td>\n", - " <td>6.0</td>\n", - " <td>3.0</td>\n", - " <td>2.0</td>\n", - " <td>-7.7577</td>\n", - " <td>-10.851700</td>\n", - " <td>...</td>\n", - " <td>-4.163</td>\n", - " <td>-5.416</td>\n", - " <td>0.440</td>\n", - " <td>1.992</td>\n", - " <td>0.94</td>\n", - " <td>0.64</td>\n", - " <td>1.13</td>\n", - " <td>0.63</td>\n", - " <td>1.89</td>\n", - " <td>1.63</td>\n", - " </tr>\n", - " <tr>\n", - " <th>Sn2</th>\n", - " <td>-170215.350592</td>\n", - " <td>-170215.367556</td>\n", - " <td>0.016964</td>\n", - " <td>ZB</td>\n", - " <td>50.0</td>\n", - " <td>50.0</td>\n", - " <td>5.0</td>\n", - " <td>5.0</td>\n", - " <td>-7.0428</td>\n", - " <td>-7.042800</td>\n", - " <td>...</td>\n", - " <td>-3.866</td>\n", - " <td>-3.866</td>\n", - " <td>0.008</td>\n", - " <td>0.008</td>\n", - " <td>1.06</td>\n", - " <td>1.06</td>\n", - " <td>1.34</td>\n", - " <td>1.34</td>\n", - " <td>2.03</td>\n", - " <td>2.03</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CSn</th>\n", - " <td>-85621.035409</td>\n", - " <td>-85621.488947</td>\n", - " <td>0.453538</td>\n", - " <td>ZB</td>\n", - " <td>50.0</td>\n", - " <td>6.0</td>\n", - " <td>5.0</td>\n", - " <td>2.0</td>\n", - " <td>-7.0428</td>\n", - " <td>-10.851700</td>\n", - " <td>...</td>\n", - " <td>-3.866</td>\n", - " <td>-5.416</td>\n", - " <td>0.008</td>\n", - " <td>1.992</td>\n", - " <td>1.06</td>\n", - " <td>0.64</td>\n", - " <td>1.34</td>\n", - " <td>0.63</td>\n", - " <td>2.03</td>\n", - " <td>1.63</td>\n", - " </tr>\n", - " <tr>\n", - " <th>GeSn</th>\n", - " <td>-113787.450287</td>\n", - " <td>-113787.531950</td>\n", - " <td>0.081663</td>\n", - " <td>ZB</td>\n", - " <td>50.0</td>\n", - " <td>32.0</td>\n", - " <td>5.0</td>\n", - " <td>4.0</td>\n", - " <td>-7.0428</td>\n", - " <td>-7.567000</td>\n", - " <td>...</td>\n", - " <td>-3.866</td>\n", - " <td>-4.046</td>\n", - " <td>0.008</td>\n", - " <td>2.175</td>\n", - " <td>1.06</td>\n", - " <td>0.92</td>\n", - " <td>1.34</td>\n", - " <td>1.16</td>\n", - " <td>2.03</td>\n", - " <td>2.37</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SiSn</th>\n", - " <td>-89044.495403</td>\n", - " <td>-89044.630512</td>\n", - " <td>0.135109</td>\n", - " <td>ZB</td>\n", - " <td>50.0</td>\n", - " <td>14.0</td>\n", - " <td>5.0</td>\n", - " <td>3.0</td>\n", - " <td>-7.0428</td>\n", - " <td>-7.757700</td>\n", - " <td>...</td>\n", - " <td>-3.866</td>\n", - " <td>-4.163</td>\n", - " <td>0.008</td>\n", - " <td>0.440</td>\n", - " <td>1.06</td>\n", - " <td>0.94</td>\n", - " <td>1.34</td>\n", - " <td>1.13</td>\n", - " <td>2.03</td>\n", - " <td>1.89</td>\n", - " </tr>\n", - " <tr>\n", - " <th>OSr</th>\n", - " <td>-44570.361722</td>\n", - " <td>-44570.141416</td>\n", - " <td>-0.220307</td>\n", - " <td>RS</td>\n", - " <td>38.0</td>\n", - " <td>8.0</td>\n", - " <td>5.0</td>\n", - " <td>2.0</td>\n", - " <td>-6.0316</td>\n", - " <td>-16.433201</td>\n", - " <td>...</td>\n", - " <td>-3.641</td>\n", - " <td>-9.197</td>\n", - " <td>-1.379</td>\n", - " <td>2.541</td>\n", - " <td>1.91</td>\n", - " <td>0.46</td>\n", - " <td>2.55</td>\n", - " <td>0.43</td>\n", - " <td>1.20</td>\n", - " <td>2.22</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SSr</th>\n", - " <td>-48975.635583</td>\n", - " <td>-48975.267149</td>\n", - " <td>-0.368434</td>\n", - " <td>RS</td>\n", - " <td>38.0</td>\n", - " <td>16.0</td>\n", - " <td>5.0</td>\n", - " <td>3.0</td>\n", - " <td>-6.0316</td>\n", - " <td>-11.795100</td>\n", - " <td>...</td>\n", - " <td>-3.641</td>\n", - " <td>-7.106</td>\n", - " <td>-1.379</td>\n", - " <td>0.642</td>\n", - " <td>1.91</td>\n", - " <td>0.74</td>\n", - " <td>2.55</td>\n", - " <td>0.85</td>\n", - " <td>1.20</td>\n", - " <td>2.37</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SeSr</th>\n", - " <td>-76782.088429</td>\n", - " <td>-76781.713918</td>\n", - " <td>-0.374511</td>\n", - " <td>RS</td>\n", - " <td>38.0</td>\n", - " <td>34.0</td>\n", - " <td>5.0</td>\n", - " <td>4.0</td>\n", - " <td>-6.0316</td>\n", - " <td>-10.946000</td>\n", - " <td>...</td>\n", - " <td>-3.641</td>\n", - " <td>-6.654</td>\n", - " <td>-1.379</td>\n", - " <td>1.316</td>\n", - " <td>1.91</td>\n", - " <td>0.80</td>\n", - " <td>2.55</td>\n", - " <td>0.95</td>\n", - " <td>1.20</td>\n", - " <td>2.18</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SrTe</th>\n", - " <td>-137269.487147</td>\n", - " <td>-137269.107853</td>\n", - " <td>-0.379295</td>\n", - " <td>RS</td>\n", - " <td>38.0</td>\n", - " <td>52.0</td>\n", - " <td>5.0</td>\n", - " <td>5.0</td>\n", - " <td>-6.0316</td>\n", - " <td>-9.866700</td>\n", - " <td>...</td>\n", - " <td>-3.641</td>\n", - " <td>-6.109</td>\n", - " <td>-1.379</td>\n", - " <td>0.099</td>\n", - " <td>1.91</td>\n", - " <td>0.94</td>\n", - " <td>2.55</td>\n", - " <td>1.14</td>\n", - " <td>1.20</td>\n", - " <td>1.83</td>\n", - " </tr>\n", - " <tr>\n", - " <th>OZn</th>\n", - " <td>-25540.809205</td>\n", - " <td>-25540.911173</td>\n", - " <td>0.101968</td>\n", - " <td>ZB</td>\n", - " <td>30.0</td>\n", - " <td>8.0</td>\n", - " <td>4.0</td>\n", - " <td>2.0</td>\n", - " <td>-10.1355</td>\n", - " <td>-16.433201</td>\n", - " <td>...</td>\n", - " <td>-6.217</td>\n", - " <td>-9.197</td>\n", - " <td>-1.194</td>\n", - " <td>2.541</td>\n", - " <td>1.10</td>\n", - " <td>0.46</td>\n", - " <td>1.55</td>\n", - " <td>0.43</td>\n", - " <td>2.25</td>\n", - " <td>2.22</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SZn</th>\n", - " <td>-29945.889373</td>\n", - " <td>-29946.165186</td>\n", - " <td>0.275813</td>\n", - " <td>ZB</td>\n", - " <td>30.0</td>\n", - " <td>16.0</td>\n", - " <td>4.0</td>\n", - " <td>3.0</td>\n", - " <td>-10.1355</td>\n", - " <td>-11.795100</td>\n", - " <td>...</td>\n", - " <td>-6.217</td>\n", - " <td>-7.106</td>\n", - " <td>-1.194</td>\n", - " <td>0.642</td>\n", - " <td>1.10</td>\n", - " <td>0.74</td>\n", - " <td>1.55</td>\n", - " <td>0.85</td>\n", - " <td>2.25</td>\n", - " <td>2.37</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SeZn</th>\n", - " <td>-57752.319875</td>\n", - " <td>-57752.583012</td>\n", - " <td>0.263137</td>\n", - " <td>ZB</td>\n", - " <td>30.0</td>\n", - " <td>34.0</td>\n", - " <td>4.0</td>\n", - " <td>4.0</td>\n", - " <td>-10.1355</td>\n", - " <td>-10.946000</td>\n", - " <td>...</td>\n", - " <td>-6.217</td>\n", - " <td>-6.654</td>\n", - " <td>-1.194</td>\n", - " <td>1.316</td>\n", - " <td>1.10</td>\n", - " <td>0.80</td>\n", - " <td>1.55</td>\n", - " <td>0.95</td>\n", - " <td>2.25</td>\n", - " <td>2.18</td>\n", - " </tr>\n", - " <tr>\n", - " <th>TeZn</th>\n", - " <td>-118239.807676</td>\n", - " <td>-118240.052677</td>\n", - " <td>0.245001</td>\n", - " <td>ZB</td>\n", - " <td>30.0</td>\n", - " <td>52.0</td>\n", - " <td>4.0</td>\n", - " <td>5.0</td>\n", - " <td>-10.1355</td>\n", - " <td>-9.866700</td>\n", - " <td>...</td>\n", - " <td>-6.217</td>\n", - " <td>-6.109</td>\n", - " <td>-1.194</td>\n", - " <td>0.099</td>\n", - " <td>1.10</td>\n", - " <td>0.94</td>\n", - " <td>1.55</td>\n", - " <td>1.14</td>\n", - " <td>2.25</td>\n", - " <td>1.83</td>\n", - " </tr>\n", - " </tbody>\n", - "</table>\n", - "<p>82 rows × 22 columns</p>\n", - "</div>" - ], - "text/plain": [ - " energy_RS energy_ZB energy_diff min_struc_type Z(A) Z(B) \\\n", - "AgBr -108781.333959 -108781.303925 -0.030033 RS 47.0 35.0 \n", - "AgCl -79397.451083 -79397.408285 -0.042797 RS 47.0 17.0 \n", - "AgF -74477.428165 -74477.274407 -0.153758 RS 47.0 9.0 \n", - "AgI -171339.208181 -171339.245107 0.036925 ZB 47.0 53.0 \n", - "AlAs -34200.077513 -34200.290775 0.213262 ZB 13.0 33.0 \n", - "... ... ... ... ... ... ... \n", - "SrTe -137269.487147 -137269.107853 -0.379295 RS 38.0 52.0 \n", - "OZn -25540.809205 -25540.911173 0.101968 ZB 30.0 8.0 \n", - "SZn -29945.889373 -29946.165186 0.275813 ZB 30.0 16.0 \n", - "SeZn -57752.319875 -57752.583012 0.263137 ZB 30.0 34.0 \n", - "TeZn -118239.807676 -118240.052677 0.245001 ZB 30.0 52.0 \n", - "\n", - " period(A) period(B) IP(A) IP(B) ... E_HOMO(A) E_HOMO(B) \\\n", - "AgBr 5.0 4.0 -8.0581 -12.649600 ... -4.710 -8.001 \n", - "AgCl 5.0 3.0 -8.0581 -13.901800 ... -4.710 -8.700 \n", - "AgF 5.0 2.0 -8.0581 -19.404301 ... -4.710 -11.294 \n", - "AgI 5.0 5.0 -8.0581 -11.257100 ... -4.710 -7.236 \n", - "AlAs 3.0 4.0 -5.7805 -9.261900 ... -2.784 -5.341 \n", - "... ... ... ... ... ... ... ... \n", - "SrTe 5.0 5.0 -6.0316 -9.866700 ... -3.641 -6.109 \n", - "OZn 4.0 2.0 -10.1355 -16.433201 ... -6.217 -9.197 \n", - "SZn 4.0 3.0 -10.1355 -11.795100 ... -6.217 -7.106 \n", - "SeZn 4.0 4.0 -10.1355 -10.946000 ... -6.217 -6.654 \n", - "TeZn 4.0 5.0 -10.1355 -9.866700 ... -6.217 -6.109 \n", - "\n", - " E_LUMO(A) E_LUMO(B) r_s(A) r_s(B) r_p(A) r_p(B) r_d(A) r_d(B) \n", - "AgBr -0.479 0.708 1.32 0.75 1.88 0.88 2.97 1.87 \n", - "AgCl -0.479 0.574 1.32 0.68 1.88 0.76 2.97 1.67 \n", - "AgF -0.479 1.251 1.32 0.41 1.88 0.37 2.97 1.43 \n", - "AgI -0.479 0.213 1.32 0.90 1.88 1.07 2.97 1.72 \n", - "AlAs 0.695 0.064 1.09 0.85 1.39 1.04 1.94 2.02 \n", - "... ... ... ... ... ... ... ... ... \n", - "SrTe -1.379 0.099 1.91 0.94 2.55 1.14 1.20 1.83 \n", - "OZn -1.194 2.541 1.10 0.46 1.55 0.43 2.25 2.22 \n", - "SZn -1.194 0.642 1.10 0.74 1.55 0.85 2.25 2.37 \n", - "SeZn -1.194 1.316 1.10 0.80 1.55 0.95 2.25 2.18 \n", - "TeZn -1.194 0.099 1.10 0.94 1.55 1.14 2.25 1.83 \n", - "\n", - "[82 rows x 22 columns]" - ] - }, - "execution_count": 3, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "# load data\n", "RS_structures = read(\"data/compressed_sensing/RS_structures.xyz\", index=':')\n", @@ -2096,7 +207,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:18.969240Z", @@ -2104,22 +215,7 @@ }, "scrolled": false }, - "outputs": [ - { - "data": { - "application/vnd.jupyter.widget-view+json": { - "model_id": "42b36b52933f4bf8b2138f966b375e28", - "version_major": 2, - "version_minor": 0 - }, - "text/plain": [ - "NGLWidget()" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "# demonstrate 3x3x3 supercell of one example structure\n", "example_structure = df.loc['AgBr', 'struc_obj_RS'] * [3, 3, 3]\n", @@ -2139,34 +235,14 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:19.268697Z", "start_time": "2020-06-08T14:45:18.971647Z" } }, - "outputs": [ - { - "data": { - "image/png": "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\n", - "text/plain": [ - "<Figure size 432x288 with 1 Axes>" - ] - }, - "metadata": { - "needs_background": "light" - }, - "output_type": "display_data" - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Standard deviation: 0.448 eV/atom\n" - ] - } - ], + "outputs": [], "source": [ "plt.hist(df['energy_diff'].tolist(), bins=30)\n", "plt.xlabel('$\\Delta E$')\n", @@ -2186,7 +262,7 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:19.274314Z", @@ -2211,7 +287,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:19.345599Z", @@ -2219,883 +295,7 @@ }, "scrolled": true }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Selected operations:\n", - " ['+']\n", - "Number of total features generated: 10\n" - ] - }, - { - "data": { - "text/html": [ - "<div>\n", - "<style scoped>\n", - " .dataframe tbody tr th:only-of-type {\n", - " vertical-align: middle;\n", - " }\n", - "\n", - " .dataframe tbody tr th {\n", - " vertical-align: top;\n", - " }\n", - "\n", - " .dataframe thead th {\n", - " text-align: right;\n", - " }\n", - "</style>\n", - "<table border=\"1\" class=\"dataframe\">\n", - " <thead>\n", - " <tr style=\"text-align: right;\">\n", - " <th></th>\n", - " <th>r_s(A)</th>\n", - " <th>r_s(B)</th>\n", - " <th>r_p(A)</th>\n", - " <th>r_p(B)</th>\n", - " <th>(r_s(A)+r_s(B))</th>\n", - " <th>(r_s(A)+r_p(A))</th>\n", - " <th>(r_s(A)+r_p(B))</th>\n", - " <th>(r_s(B)+r_p(A))</th>\n", - " <th>(r_s(B)+r_p(B))</th>\n", - " <th>(r_p(A)+r_p(B))</th>\n", - " </tr>\n", - " </thead>\n", - " <tbody>\n", - " <tr>\n", - " <th>AgBr</th>\n", - " <td>1.32</td>\n", - " <td>0.75</td>\n", - " <td>1.88</td>\n", - " <td>0.88</td>\n", - " <td>2.07</td>\n", - " <td>3.20</td>\n", - " <td>2.20</td>\n", - " <td>2.63</td>\n", - " <td>1.63</td>\n", - " <td>2.76</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AgCl</th>\n", - " <td>1.32</td>\n", - " <td>0.68</td>\n", - " <td>1.88</td>\n", - " <td>0.76</td>\n", - " <td>2.00</td>\n", - " <td>3.20</td>\n", - " <td>2.08</td>\n", - " <td>2.56</td>\n", - " <td>1.44</td>\n", - " <td>2.64</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AgF</th>\n", - " <td>1.32</td>\n", - " <td>0.41</td>\n", - " <td>1.88</td>\n", - " <td>0.37</td>\n", - " <td>1.73</td>\n", - " <td>3.20</td>\n", - " <td>1.69</td>\n", - " <td>2.29</td>\n", - " <td>0.78</td>\n", - " <td>2.25</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AgI</th>\n", - " <td>1.32</td>\n", - " <td>0.90</td>\n", - " <td>1.88</td>\n", - " <td>1.07</td>\n", - " <td>2.22</td>\n", - " <td>3.20</td>\n", - " <td>2.39</td>\n", - " <td>2.78</td>\n", - " <td>1.97</td>\n", - " <td>2.95</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AlAs</th>\n", - " <td>1.09</td>\n", - " <td>0.85</td>\n", - " <td>1.39</td>\n", - " <td>1.04</td>\n", - " <td>1.94</td>\n", - " <td>2.48</td>\n", - " <td>2.13</td>\n", - " <td>2.24</td>\n", - " <td>1.89</td>\n", - " <td>2.43</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AlN</th>\n", - " <td>1.09</td>\n", - " <td>0.54</td>\n", - " <td>1.39</td>\n", - " <td>0.51</td>\n", - " <td>1.63</td>\n", - " <td>2.48</td>\n", - " <td>1.60</td>\n", - " <td>1.93</td>\n", - " <td>1.05</td>\n", - " <td>1.90</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AlP</th>\n", - " <td>1.09</td>\n", - " <td>0.83</td>\n", - " <td>1.39</td>\n", - " <td>0.97</td>\n", - " <td>1.92</td>\n", - " <td>2.48</td>\n", - " <td>2.06</td>\n", - " <td>2.22</td>\n", - " <td>1.80</td>\n", - " <td>2.36</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AlSb</th>\n", - " <td>1.09</td>\n", - " <td>1.00</td>\n", - " <td>1.39</td>\n", - " <td>1.23</td>\n", - " <td>2.09</td>\n", - " <td>2.48</td>\n", - " <td>2.32</td>\n", - " <td>2.39</td>\n", - " <td>2.23</td>\n", - " <td>2.62</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AsGa</th>\n", - " <td>0.99</td>\n", - " <td>0.85</td>\n", - " <td>1.33</td>\n", - " <td>1.04</td>\n", - " <td>1.84</td>\n", - " <td>2.32</td>\n", - " <td>2.03</td>\n", - " <td>2.18</td>\n", - " <td>1.89</td>\n", - " <td>2.37</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AsB</th>\n", - " <td>0.81</td>\n", - " <td>0.85</td>\n", - " <td>0.83</td>\n", - " <td>1.04</td>\n", - " <td>1.66</td>\n", - " <td>1.64</td>\n", - " <td>1.85</td>\n", - " <td>1.68</td>\n", - " <td>1.89</td>\n", - " <td>1.87</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BN</th>\n", - " <td>0.81</td>\n", - " <td>0.54</td>\n", - " <td>0.83</td>\n", - " <td>0.51</td>\n", - " <td>1.35</td>\n", - " <td>1.64</td>\n", - " <td>1.32</td>\n", - " <td>1.37</td>\n", - " <td>1.05</td>\n", - " <td>1.34</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BP</th>\n", - " <td>0.81</td>\n", - " <td>0.83</td>\n", - " <td>0.83</td>\n", - " <td>0.97</td>\n", - " <td>1.64</td>\n", - " <td>1.64</td>\n", - " <td>1.78</td>\n", - " <td>1.66</td>\n", - " <td>1.80</td>\n", - " <td>1.80</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BSb</th>\n", - " <td>0.81</td>\n", - " <td>1.00</td>\n", - " <td>0.83</td>\n", - " <td>1.23</td>\n", - " <td>1.81</td>\n", - " <td>1.64</td>\n", - " <td>2.04</td>\n", - " <td>1.83</td>\n", - " <td>2.23</td>\n", - " <td>2.06</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BaO</th>\n", - " <td>2.15</td>\n", - " <td>0.46</td>\n", - " <td>2.63</td>\n", - " <td>0.43</td>\n", - " <td>2.61</td>\n", - " <td>4.78</td>\n", - " <td>2.58</td>\n", - " <td>3.09</td>\n", - " <td>0.89</td>\n", - " <td>3.06</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BaS</th>\n", - " <td>2.15</td>\n", - " <td>0.74</td>\n", - " <td>2.63</td>\n", - " <td>0.85</td>\n", - " <td>2.89</td>\n", - " <td>4.78</td>\n", - " <td>3.00</td>\n", - " <td>3.37</td>\n", - " <td>1.59</td>\n", - " <td>3.48</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BaSe</th>\n", - " <td>2.15</td>\n", - " <td>0.80</td>\n", - " <td>2.63</td>\n", - " <td>0.95</td>\n", - " <td>2.95</td>\n", - " <td>4.78</td>\n", - " <td>3.10</td>\n", - " <td>3.43</td>\n", - " <td>1.75</td>\n", - " <td>3.58</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BaTe</th>\n", - " <td>2.15</td>\n", - " <td>0.94</td>\n", - " <td>2.63</td>\n", - " <td>1.14</td>\n", - " <td>3.09</td>\n", - " <td>4.78</td>\n", - " <td>3.29</td>\n", - " <td>3.57</td>\n", - " <td>2.08</td>\n", - " <td>3.77</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BeO</th>\n", - " <td>1.08</td>\n", - " <td>0.46</td>\n", - " <td>1.21</td>\n", - " <td>0.43</td>\n", - " <td>1.54</td>\n", - " <td>2.29</td>\n", - " <td>1.51</td>\n", - " <td>1.67</td>\n", - " <td>0.89</td>\n", - " <td>1.64</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BeS</th>\n", - " <td>1.08</td>\n", - " <td>0.74</td>\n", - " <td>1.21</td>\n", - " <td>0.85</td>\n", - " <td>1.82</td>\n", - " <td>2.29</td>\n", - " <td>1.93</td>\n", - " <td>1.95</td>\n", - " <td>1.59</td>\n", - " <td>2.06</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BeSe</th>\n", - " <td>1.08</td>\n", - " <td>0.80</td>\n", - " <td>1.21</td>\n", - " <td>0.95</td>\n", - " <td>1.88</td>\n", - " <td>2.29</td>\n", - " <td>2.03</td>\n", - " <td>2.01</td>\n", - " <td>1.75</td>\n", - " <td>2.16</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BeTe</th>\n", - " <td>1.08</td>\n", - " <td>0.94</td>\n", - " <td>1.21</td>\n", - " <td>1.14</td>\n", - " <td>2.02</td>\n", - " <td>2.29</td>\n", - " <td>2.22</td>\n", - " <td>2.15</td>\n", - " <td>2.08</td>\n", - " <td>2.35</td>\n", - " </tr>\n", - " <tr>\n", - " <th>C2</th>\n", - " <td>0.64</td>\n", - " <td>0.64</td>\n", - " <td>0.63</td>\n", - " <td>0.63</td>\n", - " <td>1.28</td>\n", - " <td>1.27</td>\n", - " <td>1.27</td>\n", - " <td>1.27</td>\n", - " <td>1.27</td>\n", - " <td>1.26</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CaO</th>\n", - " <td>1.76</td>\n", - " <td>0.46</td>\n", - " <td>2.32</td>\n", - " <td>0.43</td>\n", - " <td>2.22</td>\n", - " <td>4.08</td>\n", - " <td>2.19</td>\n", - " <td>2.78</td>\n", - " <td>0.89</td>\n", - " <td>2.75</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CaS</th>\n", - " <td>1.76</td>\n", - " <td>0.74</td>\n", - " <td>2.32</td>\n", - " <td>0.85</td>\n", - " <td>2.50</td>\n", - " <td>4.08</td>\n", - " <td>2.61</td>\n", - " <td>3.06</td>\n", - " <td>1.59</td>\n", - " <td>3.17</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CaSe</th>\n", - " <td>1.76</td>\n", - " <td>0.80</td>\n", - " <td>2.32</td>\n", - " <td>0.95</td>\n", - " <td>2.56</td>\n", - " <td>4.08</td>\n", - " <td>2.71</td>\n", - " <td>3.12</td>\n", - " <td>1.75</td>\n", - " <td>3.27</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CaTe</th>\n", - " <td>1.76</td>\n", - " <td>0.94</td>\n", - " <td>2.32</td>\n", - " <td>1.14</td>\n", - " <td>2.70</td>\n", - " <td>4.08</td>\n", - " <td>2.90</td>\n", - " <td>3.26</td>\n", - " <td>2.08</td>\n", - " <td>3.46</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CdO</th>\n", - " <td>1.23</td>\n", - " <td>0.46</td>\n", - " <td>1.74</td>\n", - " <td>0.43</td>\n", - " <td>1.69</td>\n", - " <td>2.97</td>\n", - " <td>1.66</td>\n", - " <td>2.20</td>\n", - " <td>0.89</td>\n", - " <td>2.17</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CdS</th>\n", - " <td>1.23</td>\n", - " <td>0.74</td>\n", - " <td>1.74</td>\n", - " <td>0.85</td>\n", - " <td>1.97</td>\n", - " <td>2.97</td>\n", - " <td>2.08</td>\n", - " <td>2.48</td>\n", - " <td>1.59</td>\n", - " <td>2.59</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CdSe</th>\n", - " <td>1.23</td>\n", - " <td>0.80</td>\n", - " <td>1.74</td>\n", - " <td>0.95</td>\n", - " <td>2.03</td>\n", - " <td>2.97</td>\n", - " <td>2.18</td>\n", - " <td>2.54</td>\n", - " <td>1.75</td>\n", - " <td>2.69</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CdTe</th>\n", - " <td>1.23</td>\n", - " <td>0.94</td>\n", - " <td>1.74</td>\n", - " <td>1.14</td>\n", - " <td>2.17</td>\n", - " <td>2.97</td>\n", - " <td>2.37</td>\n", - " <td>2.68</td>\n", - " <td>2.08</td>\n", - " <td>2.88</td>\n", - " </tr>\n", - " <tr>\n", - " <th>...</th>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BrLi</th>\n", - " <td>1.65</td>\n", - " <td>0.75</td>\n", - " <td>2.00</td>\n", - " <td>0.88</td>\n", - " <td>2.40</td>\n", - " <td>3.65</td>\n", - " <td>2.53</td>\n", - " <td>2.75</td>\n", - " <td>1.63</td>\n", - " <td>2.88</td>\n", - " </tr>\n", - " <tr>\n", - " <th>ClLi</th>\n", - " <td>1.65</td>\n", - " <td>0.68</td>\n", - " <td>2.00</td>\n", - " <td>0.76</td>\n", - " <td>2.33</td>\n", - " <td>3.65</td>\n", - " <td>2.41</td>\n", - " <td>2.68</td>\n", - " <td>1.44</td>\n", - " <td>2.76</td>\n", - " </tr>\n", - " <tr>\n", - " <th>FLi</th>\n", - " <td>1.65</td>\n", - " <td>0.41</td>\n", - " <td>2.00</td>\n", - " <td>0.37</td>\n", - " <td>2.06</td>\n", - " <td>3.65</td>\n", - " <td>2.02</td>\n", - " <td>2.41</td>\n", - " <td>0.78</td>\n", - " <td>2.37</td>\n", - " </tr>\n", - " <tr>\n", - " <th>ILi</th>\n", - " <td>1.65</td>\n", - " <td>0.90</td>\n", - " <td>2.00</td>\n", - " <td>1.07</td>\n", - " <td>2.55</td>\n", - " <td>3.65</td>\n", - " <td>2.72</td>\n", - " <td>2.90</td>\n", - " <td>1.97</td>\n", - " <td>3.07</td>\n", - " </tr>\n", - " <tr>\n", - " <th>MgO</th>\n", - " <td>1.33</td>\n", - " <td>0.46</td>\n", - " <td>1.90</td>\n", - " <td>0.43</td>\n", - " <td>1.79</td>\n", - " <td>3.23</td>\n", - " <td>1.76</td>\n", - " <td>2.36</td>\n", - " <td>0.89</td>\n", - " <td>2.33</td>\n", - " </tr>\n", - " <tr>\n", - " <th>MgS</th>\n", - " <td>1.33</td>\n", - " <td>0.74</td>\n", - " <td>1.90</td>\n", - " <td>0.85</td>\n", - " <td>2.07</td>\n", - " <td>3.23</td>\n", - " <td>2.18</td>\n", - " <td>2.64</td>\n", - " <td>1.59</td>\n", - " <td>2.75</td>\n", - " </tr>\n", - " <tr>\n", - " <th>MgSe</th>\n", - " <td>1.33</td>\n", - " <td>0.80</td>\n", - " <td>1.90</td>\n", - " <td>0.95</td>\n", - " <td>2.13</td>\n", - " <td>3.23</td>\n", - " <td>2.28</td>\n", - " <td>2.70</td>\n", - " <td>1.75</td>\n", - " <td>2.85</td>\n", - " </tr>\n", - " <tr>\n", - " <th>MgTe</th>\n", - " <td>1.33</td>\n", - " <td>0.94</td>\n", - " <td>1.90</td>\n", - " <td>1.14</td>\n", - " <td>2.27</td>\n", - " <td>3.23</td>\n", - " <td>2.47</td>\n", - " <td>2.84</td>\n", - " <td>2.08</td>\n", - " <td>3.04</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BrNa</th>\n", - " <td>1.71</td>\n", - " <td>0.75</td>\n", - " <td>2.60</td>\n", - " <td>0.88</td>\n", - " <td>2.46</td>\n", - " <td>4.31</td>\n", - " <td>2.59</td>\n", - " <td>3.35</td>\n", - " <td>1.63</td>\n", - " <td>3.48</td>\n", - " </tr>\n", - " <tr>\n", - " <th>ClNa</th>\n", - " <td>1.71</td>\n", - " <td>0.68</td>\n", - " <td>2.60</td>\n", - " <td>0.76</td>\n", - " <td>2.39</td>\n", - " <td>4.31</td>\n", - " <td>2.47</td>\n", - " <td>3.28</td>\n", - " <td>1.44</td>\n", - " <td>3.36</td>\n", - " </tr>\n", - " <tr>\n", - " <th>FNa</th>\n", - " <td>1.71</td>\n", - " <td>0.41</td>\n", - " <td>2.60</td>\n", - " <td>0.37</td>\n", - " <td>2.12</td>\n", - " <td>4.31</td>\n", - " <td>2.08</td>\n", - " <td>3.01</td>\n", - " <td>0.78</td>\n", - " <td>2.97</td>\n", - " </tr>\n", - " <tr>\n", - " <th>INa</th>\n", - " <td>1.71</td>\n", - " <td>0.90</td>\n", - " <td>2.60</td>\n", - " <td>1.07</td>\n", - " <td>2.61</td>\n", - " <td>4.31</td>\n", - " <td>2.78</td>\n", - " <td>3.50</td>\n", - " <td>1.97</td>\n", - " <td>3.67</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BrRb</th>\n", - " <td>2.24</td>\n", - " <td>0.75</td>\n", - " <td>3.20</td>\n", - " <td>0.88</td>\n", - " <td>2.99</td>\n", - " <td>5.44</td>\n", - " <td>3.12</td>\n", - " <td>3.95</td>\n", - " <td>1.63</td>\n", - " <td>4.08</td>\n", - " </tr>\n", - " <tr>\n", - " <th>ClRb</th>\n", - " <td>2.24</td>\n", - " <td>0.68</td>\n", - " <td>3.20</td>\n", - " <td>0.76</td>\n", - " <td>2.92</td>\n", - " <td>5.44</td>\n", - " <td>3.00</td>\n", - " <td>3.88</td>\n", - " <td>1.44</td>\n", - " <td>3.96</td>\n", - " </tr>\n", - " <tr>\n", - " <th>FRb</th>\n", - " <td>2.24</td>\n", - " <td>0.41</td>\n", - " <td>3.20</td>\n", - " <td>0.37</td>\n", - " <td>2.65</td>\n", - " <td>5.44</td>\n", - " <td>2.61</td>\n", - " <td>3.61</td>\n", - " <td>0.78</td>\n", - " <td>3.57</td>\n", - " </tr>\n", - " <tr>\n", - " <th>IRb</th>\n", - " <td>2.24</td>\n", - " <td>0.90</td>\n", - " <td>3.20</td>\n", - " <td>1.07</td>\n", - " <td>3.14</td>\n", - " <td>5.44</td>\n", - " <td>3.31</td>\n", - " <td>4.10</td>\n", - " <td>1.97</td>\n", - " <td>4.27</td>\n", - " </tr>\n", - " <tr>\n", - " <th>Si2</th>\n", - " <td>0.94</td>\n", - " <td>0.94</td>\n", - " <td>1.13</td>\n", - " <td>1.13</td>\n", - " <td>1.88</td>\n", - " <td>2.07</td>\n", - " <td>2.07</td>\n", - " <td>2.07</td>\n", - " <td>2.07</td>\n", - " <td>2.26</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CSi</th>\n", - " <td>0.94</td>\n", - " <td>0.64</td>\n", - " <td>1.13</td>\n", - " <td>0.63</td>\n", - " <td>1.58</td>\n", - " <td>2.07</td>\n", - " <td>1.57</td>\n", - " <td>1.77</td>\n", - " <td>1.27</td>\n", - " <td>1.76</td>\n", - " </tr>\n", - " <tr>\n", - " <th>Sn2</th>\n", - " <td>1.06</td>\n", - " <td>1.06</td>\n", - " <td>1.34</td>\n", - " <td>1.34</td>\n", - " <td>2.12</td>\n", - " <td>2.40</td>\n", - " <td>2.40</td>\n", - " <td>2.40</td>\n", - " <td>2.40</td>\n", - " <td>2.68</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CSn</th>\n", - " <td>1.06</td>\n", - " <td>0.64</td>\n", - " <td>1.34</td>\n", - " <td>0.63</td>\n", - " <td>1.70</td>\n", - " <td>2.40</td>\n", - " <td>1.69</td>\n", - " <td>1.98</td>\n", - " <td>1.27</td>\n", - " <td>1.97</td>\n", - " </tr>\n", - " <tr>\n", - " <th>GeSn</th>\n", - " <td>1.06</td>\n", - " <td>0.92</td>\n", - " <td>1.34</td>\n", - " <td>1.16</td>\n", - " <td>1.98</td>\n", - " <td>2.40</td>\n", - " <td>2.22</td>\n", - " <td>2.26</td>\n", - " <td>2.08</td>\n", - " <td>2.50</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SiSn</th>\n", - " <td>1.06</td>\n", - " <td>0.94</td>\n", - " <td>1.34</td>\n", - " <td>1.13</td>\n", - " <td>2.00</td>\n", - " <td>2.40</td>\n", - " <td>2.19</td>\n", - " <td>2.28</td>\n", - " <td>2.07</td>\n", - " <td>2.47</td>\n", - " </tr>\n", - " <tr>\n", - " <th>OSr</th>\n", - " <td>1.91</td>\n", - " <td>0.46</td>\n", - " <td>2.55</td>\n", - " <td>0.43</td>\n", - " <td>2.37</td>\n", - " <td>4.46</td>\n", - " <td>2.34</td>\n", - " <td>3.01</td>\n", - " <td>0.89</td>\n", - " <td>2.98</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SSr</th>\n", - " <td>1.91</td>\n", - " <td>0.74</td>\n", - " <td>2.55</td>\n", - " <td>0.85</td>\n", - " <td>2.65</td>\n", - " <td>4.46</td>\n", - " <td>2.76</td>\n", - " <td>3.29</td>\n", - " <td>1.59</td>\n", - " <td>3.40</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SeSr</th>\n", - " <td>1.91</td>\n", - " <td>0.80</td>\n", - " <td>2.55</td>\n", - " <td>0.95</td>\n", - " <td>2.71</td>\n", - " <td>4.46</td>\n", - " <td>2.86</td>\n", - " <td>3.35</td>\n", - " <td>1.75</td>\n", - " <td>3.50</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SrTe</th>\n", - " <td>1.91</td>\n", - " <td>0.94</td>\n", - " <td>2.55</td>\n", - " <td>1.14</td>\n", - " <td>2.85</td>\n", - " <td>4.46</td>\n", - " <td>3.05</td>\n", - " <td>3.49</td>\n", - " <td>2.08</td>\n", - " <td>3.69</td>\n", - " </tr>\n", - " <tr>\n", - " <th>OZn</th>\n", - " <td>1.10</td>\n", - " <td>0.46</td>\n", - " <td>1.55</td>\n", - " <td>0.43</td>\n", - " <td>1.56</td>\n", - " <td>2.65</td>\n", - " <td>1.53</td>\n", - " <td>2.01</td>\n", - " <td>0.89</td>\n", - " <td>1.98</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SZn</th>\n", - " <td>1.10</td>\n", - " <td>0.74</td>\n", - " <td>1.55</td>\n", - " <td>0.85</td>\n", - " <td>1.84</td>\n", - " <td>2.65</td>\n", - " <td>1.95</td>\n", - " <td>2.29</td>\n", - " <td>1.59</td>\n", - " <td>2.40</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SeZn</th>\n", - " <td>1.10</td>\n", - " <td>0.80</td>\n", - " <td>1.55</td>\n", - " <td>0.95</td>\n", - " <td>1.90</td>\n", - " <td>2.65</td>\n", - " <td>2.05</td>\n", - " <td>2.35</td>\n", - " <td>1.75</td>\n", - " <td>2.50</td>\n", - " </tr>\n", - " <tr>\n", - " <th>TeZn</th>\n", - " <td>1.10</td>\n", - " <td>0.94</td>\n", - " <td>1.55</td>\n", - " <td>1.14</td>\n", - " <td>2.04</td>\n", - " <td>2.65</td>\n", - " <td>2.24</td>\n", - " <td>2.49</td>\n", - " <td>2.08</td>\n", - " <td>2.69</td>\n", - " </tr>\n", - " </tbody>\n", - "</table>\n", - "<p>82 rows × 10 columns</p>\n", - "</div>" - ], - "text/plain": [ - " r_s(A) r_s(B) r_p(A) r_p(B) (r_s(A)+r_s(B)) (r_s(A)+r_p(A)) \\\n", - "AgBr 1.32 0.75 1.88 0.88 2.07 3.20 \n", - "AgCl 1.32 0.68 1.88 0.76 2.00 3.20 \n", - "AgF 1.32 0.41 1.88 0.37 1.73 3.20 \n", - "AgI 1.32 0.90 1.88 1.07 2.22 3.20 \n", - "AlAs 1.09 0.85 1.39 1.04 1.94 2.48 \n", - "... ... ... ... ... ... ... \n", - "SrTe 1.91 0.94 2.55 1.14 2.85 4.46 \n", - "OZn 1.10 0.46 1.55 0.43 1.56 2.65 \n", - "SZn 1.10 0.74 1.55 0.85 1.84 2.65 \n", - "SeZn 1.10 0.80 1.55 0.95 1.90 2.65 \n", - "TeZn 1.10 0.94 1.55 1.14 2.04 2.65 \n", - "\n", - " (r_s(A)+r_p(B)) (r_s(B)+r_p(A)) (r_s(B)+r_p(B)) (r_p(A)+r_p(B)) \n", - "AgBr 2.20 2.63 1.63 2.76 \n", - "AgCl 2.08 2.56 1.44 2.64 \n", - "AgF 1.69 2.29 0.78 2.25 \n", - "AgI 2.39 2.78 1.97 2.95 \n", - "AlAs 2.13 2.24 1.89 2.43 \n", - "... ... ... ... ... \n", - "SrTe 3.05 3.49 2.08 3.69 \n", - "OZn 1.53 2.01 0.89 1.98 \n", - "SZn 1.95 2.29 1.59 2.40 \n", - "SeZn 2.05 2.35 1.75 2.50 \n", - "TeZn 2.24 2.49 2.08 2.69 \n", - "\n", - "[82 rows x 10 columns]" - ] - }, - "execution_count": 7, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "# selected_feature_list = ['IP', 'EA', 'E_HOMO', 'E_LUMO', 'r_s', 'r_p', 'r_d', 'Z', 'period']\n", "selected_feature_list = ['r_s', 'r_p']\n", @@ -3130,7 +330,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:19.356223Z", @@ -3166,7 +366,7 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:19.387733Z", @@ -3174,881 +374,14 @@ }, "scrolled": true }, - "outputs": [ - { - "data": { - "text/html": [ - "<div>\n", - "<style scoped>\n", - " .dataframe tbody tr th:only-of-type {\n", - " vertical-align: middle;\n", - " }\n", - "\n", - " .dataframe tbody tr th {\n", - " vertical-align: top;\n", - " }\n", - "\n", - " .dataframe thead th {\n", - " text-align: right;\n", - " }\n", - "</style>\n", - "<table border=\"1\" class=\"dataframe\">\n", - " <thead>\n", - " <tr style=\"text-align: right;\">\n", - " <th></th>\n", - " <th>r_s(A)</th>\n", - " <th>r_s(B)</th>\n", - " <th>r_p(A)</th>\n", - " <th>r_p(B)</th>\n", - " <th>(r_s(A)+r_s(B))</th>\n", - " <th>(r_s(A)+r_p(A))</th>\n", - " <th>(r_s(A)+r_p(B))</th>\n", - " <th>(r_s(B)+r_p(A))</th>\n", - " <th>(r_s(B)+r_p(B))</th>\n", - " <th>(r_p(A)+r_p(B))</th>\n", - " </tr>\n", - " </thead>\n", - " <tbody>\n", - " <tr>\n", - " <th>AgBr</th>\n", - " <td>1.32</td>\n", - " <td>0.75</td>\n", - " <td>1.88</td>\n", - " <td>0.88</td>\n", - " <td>2.07</td>\n", - " <td>3.20</td>\n", - " <td>2.20</td>\n", - " <td>2.63</td>\n", - " <td>1.63</td>\n", - " <td>2.76</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AgCl</th>\n", - " <td>1.32</td>\n", - " <td>0.68</td>\n", - " <td>1.88</td>\n", - " <td>0.76</td>\n", - " <td>2.00</td>\n", - " <td>3.20</td>\n", - " <td>2.08</td>\n", - " <td>2.56</td>\n", - " <td>1.44</td>\n", - " <td>2.64</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AgF</th>\n", - " <td>1.32</td>\n", - " <td>0.41</td>\n", - " <td>1.88</td>\n", - " <td>0.37</td>\n", - " <td>1.73</td>\n", - " <td>3.20</td>\n", - " <td>1.69</td>\n", - " <td>2.29</td>\n", - " <td>0.78</td>\n", - " <td>2.25</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AgI</th>\n", - " <td>1.32</td>\n", - " <td>0.90</td>\n", - " <td>1.88</td>\n", - " <td>1.07</td>\n", - " <td>2.22</td>\n", - " <td>3.20</td>\n", - " <td>2.39</td>\n", - " <td>2.78</td>\n", - " <td>1.97</td>\n", - " <td>2.95</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AlAs</th>\n", - " <td>1.09</td>\n", - " <td>0.85</td>\n", - " <td>1.39</td>\n", - " <td>1.04</td>\n", - " <td>1.94</td>\n", - " <td>2.48</td>\n", - " <td>2.13</td>\n", - " <td>2.24</td>\n", - " <td>1.89</td>\n", - " <td>2.43</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AlN</th>\n", - " <td>1.09</td>\n", - " <td>0.54</td>\n", - " <td>1.39</td>\n", - " <td>0.51</td>\n", - " <td>1.63</td>\n", - " <td>2.48</td>\n", - " <td>1.60</td>\n", - " <td>1.93</td>\n", - " <td>1.05</td>\n", - " <td>1.90</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AlP</th>\n", - " <td>1.09</td>\n", - " <td>0.83</td>\n", - " <td>1.39</td>\n", - " <td>0.97</td>\n", - " <td>1.92</td>\n", - " <td>2.48</td>\n", - " <td>2.06</td>\n", - " <td>2.22</td>\n", - " <td>1.80</td>\n", - " <td>2.36</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AlSb</th>\n", - " <td>1.09</td>\n", - " <td>1.00</td>\n", - " <td>1.39</td>\n", - " <td>1.23</td>\n", - " <td>2.09</td>\n", - " <td>2.48</td>\n", - " <td>2.32</td>\n", - " <td>2.39</td>\n", - " <td>2.23</td>\n", - " <td>2.62</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AsGa</th>\n", - " <td>0.99</td>\n", - " <td>0.85</td>\n", - " <td>1.33</td>\n", - " <td>1.04</td>\n", - " <td>1.84</td>\n", - " <td>2.32</td>\n", - " <td>2.03</td>\n", - " <td>2.18</td>\n", - " <td>1.89</td>\n", - " <td>2.37</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AsB</th>\n", - " <td>0.81</td>\n", - " <td>0.85</td>\n", - " <td>0.83</td>\n", - " <td>1.04</td>\n", - " <td>1.66</td>\n", - " <td>1.64</td>\n", - " <td>1.85</td>\n", - " <td>1.68</td>\n", - " <td>1.89</td>\n", - " <td>1.87</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BN</th>\n", - " <td>0.81</td>\n", - " <td>0.54</td>\n", - " <td>0.83</td>\n", - " <td>0.51</td>\n", - " <td>1.35</td>\n", - " <td>1.64</td>\n", - " <td>1.32</td>\n", - " <td>1.37</td>\n", - " <td>1.05</td>\n", - " <td>1.34</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BP</th>\n", - " <td>0.81</td>\n", - " <td>0.83</td>\n", - " <td>0.83</td>\n", - " <td>0.97</td>\n", - " <td>1.64</td>\n", - " <td>1.64</td>\n", - " <td>1.78</td>\n", - " <td>1.66</td>\n", - " <td>1.80</td>\n", - " <td>1.80</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BSb</th>\n", - " <td>0.81</td>\n", - " <td>1.00</td>\n", - " <td>0.83</td>\n", - " <td>1.23</td>\n", - " <td>1.81</td>\n", - " <td>1.64</td>\n", - " <td>2.04</td>\n", - " <td>1.83</td>\n", - " <td>2.23</td>\n", - " <td>2.06</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BaO</th>\n", - " <td>2.15</td>\n", - " <td>0.46</td>\n", - " <td>2.63</td>\n", - " <td>0.43</td>\n", - " <td>2.61</td>\n", - " <td>4.78</td>\n", - " <td>2.58</td>\n", - " <td>3.09</td>\n", - " <td>0.89</td>\n", - " <td>3.06</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BaS</th>\n", - " <td>2.15</td>\n", - " <td>0.74</td>\n", - " <td>2.63</td>\n", - " <td>0.85</td>\n", - " <td>2.89</td>\n", - " <td>4.78</td>\n", - " <td>3.00</td>\n", - " <td>3.37</td>\n", - " <td>1.59</td>\n", - " <td>3.48</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BaSe</th>\n", - " <td>2.15</td>\n", - " <td>0.80</td>\n", - " <td>2.63</td>\n", - " <td>0.95</td>\n", - " <td>2.95</td>\n", - " <td>4.78</td>\n", - " <td>3.10</td>\n", - " <td>3.43</td>\n", - " <td>1.75</td>\n", - " <td>3.58</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BaTe</th>\n", - " <td>2.15</td>\n", - " <td>0.94</td>\n", - " <td>2.63</td>\n", - " <td>1.14</td>\n", - " <td>3.09</td>\n", - " <td>4.78</td>\n", - " <td>3.29</td>\n", - " <td>3.57</td>\n", - " <td>2.08</td>\n", - " <td>3.77</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BeO</th>\n", - " <td>1.08</td>\n", - " <td>0.46</td>\n", - " <td>1.21</td>\n", - " <td>0.43</td>\n", - " <td>1.54</td>\n", - " <td>2.29</td>\n", - " <td>1.51</td>\n", - " <td>1.67</td>\n", - " <td>0.89</td>\n", - " <td>1.64</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BeS</th>\n", - " <td>1.08</td>\n", - " <td>0.74</td>\n", - " <td>1.21</td>\n", - " <td>0.85</td>\n", - " <td>1.82</td>\n", - " <td>2.29</td>\n", - " <td>1.93</td>\n", - " <td>1.95</td>\n", - " <td>1.59</td>\n", - " <td>2.06</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BeSe</th>\n", - " <td>1.08</td>\n", - " <td>0.80</td>\n", - " <td>1.21</td>\n", - " <td>0.95</td>\n", - " <td>1.88</td>\n", - " <td>2.29</td>\n", - " <td>2.03</td>\n", - " <td>2.01</td>\n", - " <td>1.75</td>\n", - " <td>2.16</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BeTe</th>\n", - " <td>1.08</td>\n", - " <td>0.94</td>\n", - " <td>1.21</td>\n", - " <td>1.14</td>\n", - " <td>2.02</td>\n", - " <td>2.29</td>\n", - " <td>2.22</td>\n", - " <td>2.15</td>\n", - " <td>2.08</td>\n", - " <td>2.35</td>\n", - " </tr>\n", - " <tr>\n", - " <th>C2</th>\n", - " <td>0.64</td>\n", - " <td>0.64</td>\n", - " <td>0.63</td>\n", - " <td>0.63</td>\n", - " <td>1.28</td>\n", - " <td>1.27</td>\n", - " <td>1.27</td>\n", - " <td>1.27</td>\n", - " <td>1.27</td>\n", - " <td>1.26</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CaO</th>\n", - " <td>1.76</td>\n", - " <td>0.46</td>\n", - " <td>2.32</td>\n", - " <td>0.43</td>\n", - " <td>2.22</td>\n", - " <td>4.08</td>\n", - " <td>2.19</td>\n", - " <td>2.78</td>\n", - " <td>0.89</td>\n", - " <td>2.75</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CaS</th>\n", - " <td>1.76</td>\n", - " <td>0.74</td>\n", - " <td>2.32</td>\n", - " <td>0.85</td>\n", - " <td>2.50</td>\n", - " <td>4.08</td>\n", - " <td>2.61</td>\n", - " <td>3.06</td>\n", - " <td>1.59</td>\n", - " <td>3.17</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CaSe</th>\n", - " <td>1.76</td>\n", - " <td>0.80</td>\n", - " <td>2.32</td>\n", - " <td>0.95</td>\n", - " <td>2.56</td>\n", - " <td>4.08</td>\n", - " <td>2.71</td>\n", - " <td>3.12</td>\n", - " <td>1.75</td>\n", - " <td>3.27</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CaTe</th>\n", - " <td>1.76</td>\n", - " <td>0.94</td>\n", - " <td>2.32</td>\n", - " <td>1.14</td>\n", - " <td>2.70</td>\n", - " <td>4.08</td>\n", - " <td>2.90</td>\n", - " <td>3.26</td>\n", - " <td>2.08</td>\n", - " <td>3.46</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CdO</th>\n", - " <td>1.23</td>\n", - " <td>0.46</td>\n", - " <td>1.74</td>\n", - " <td>0.43</td>\n", - " <td>1.69</td>\n", - " <td>2.97</td>\n", - " <td>1.66</td>\n", - " <td>2.20</td>\n", - " <td>0.89</td>\n", - " <td>2.17</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CdS</th>\n", - " <td>1.23</td>\n", - " <td>0.74</td>\n", - " <td>1.74</td>\n", - " <td>0.85</td>\n", - " <td>1.97</td>\n", - " <td>2.97</td>\n", - " <td>2.08</td>\n", - " <td>2.48</td>\n", - " <td>1.59</td>\n", - " <td>2.59</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CdSe</th>\n", - " <td>1.23</td>\n", - " <td>0.80</td>\n", - " <td>1.74</td>\n", - " <td>0.95</td>\n", - " <td>2.03</td>\n", - " <td>2.97</td>\n", - " <td>2.18</td>\n", - " <td>2.54</td>\n", - " <td>1.75</td>\n", - " <td>2.69</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CdTe</th>\n", - " <td>1.23</td>\n", - " <td>0.94</td>\n", - " <td>1.74</td>\n", - " <td>1.14</td>\n", - " <td>2.17</td>\n", - " <td>2.97</td>\n", - " <td>2.37</td>\n", - " <td>2.68</td>\n", - " <td>2.08</td>\n", - " <td>2.88</td>\n", - " </tr>\n", - " <tr>\n", - " <th>...</th>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BrLi</th>\n", - " <td>1.65</td>\n", - " <td>0.75</td>\n", - " <td>2.00</td>\n", - " <td>0.88</td>\n", - " <td>2.40</td>\n", - " <td>3.65</td>\n", - " <td>2.53</td>\n", - " <td>2.75</td>\n", - " <td>1.63</td>\n", - " <td>2.88</td>\n", - " </tr>\n", - " <tr>\n", - " <th>ClLi</th>\n", - " <td>1.65</td>\n", - " <td>0.68</td>\n", - " <td>2.00</td>\n", - " <td>0.76</td>\n", - " <td>2.33</td>\n", - " <td>3.65</td>\n", - " <td>2.41</td>\n", - " <td>2.68</td>\n", - " <td>1.44</td>\n", - " <td>2.76</td>\n", - " </tr>\n", - " <tr>\n", - " <th>FLi</th>\n", - " <td>1.65</td>\n", - " <td>0.41</td>\n", - " <td>2.00</td>\n", - " <td>0.37</td>\n", - " <td>2.06</td>\n", - " <td>3.65</td>\n", - " <td>2.02</td>\n", - " <td>2.41</td>\n", - " <td>0.78</td>\n", - " <td>2.37</td>\n", - " </tr>\n", - " <tr>\n", - " <th>ILi</th>\n", - " <td>1.65</td>\n", - " <td>0.90</td>\n", - " <td>2.00</td>\n", - " <td>1.07</td>\n", - " <td>2.55</td>\n", - " <td>3.65</td>\n", - " <td>2.72</td>\n", - " <td>2.90</td>\n", - " <td>1.97</td>\n", - " <td>3.07</td>\n", - " </tr>\n", - " <tr>\n", - " <th>MgO</th>\n", - " <td>1.33</td>\n", - " <td>0.46</td>\n", - " <td>1.90</td>\n", - " <td>0.43</td>\n", - " <td>1.79</td>\n", - " <td>3.23</td>\n", - " <td>1.76</td>\n", - " <td>2.36</td>\n", - " <td>0.89</td>\n", - " <td>2.33</td>\n", - " </tr>\n", - " <tr>\n", - " <th>MgS</th>\n", - " <td>1.33</td>\n", - " <td>0.74</td>\n", - " <td>1.90</td>\n", - " <td>0.85</td>\n", - " <td>2.07</td>\n", - " <td>3.23</td>\n", - " <td>2.18</td>\n", - " <td>2.64</td>\n", - " <td>1.59</td>\n", - " <td>2.75</td>\n", - " </tr>\n", - " <tr>\n", - " <th>MgSe</th>\n", - " <td>1.33</td>\n", - " <td>0.80</td>\n", - " <td>1.90</td>\n", - " <td>0.95</td>\n", - " <td>2.13</td>\n", - " <td>3.23</td>\n", - " <td>2.28</td>\n", - " <td>2.70</td>\n", - " <td>1.75</td>\n", - " <td>2.85</td>\n", - " </tr>\n", - " <tr>\n", - " <th>MgTe</th>\n", - " <td>1.33</td>\n", - " <td>0.94</td>\n", - " <td>1.90</td>\n", - " <td>1.14</td>\n", - " <td>2.27</td>\n", - " <td>3.23</td>\n", - " <td>2.47</td>\n", - " <td>2.84</td>\n", - " <td>2.08</td>\n", - " <td>3.04</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BrNa</th>\n", - " <td>1.71</td>\n", - " <td>0.75</td>\n", - " <td>2.60</td>\n", - " <td>0.88</td>\n", - " <td>2.46</td>\n", - " <td>4.31</td>\n", - " <td>2.59</td>\n", - " <td>3.35</td>\n", - " <td>1.63</td>\n", - " <td>3.48</td>\n", - " </tr>\n", - " <tr>\n", - " <th>ClNa</th>\n", - " <td>1.71</td>\n", - " <td>0.68</td>\n", - " <td>2.60</td>\n", - " <td>0.76</td>\n", - " <td>2.39</td>\n", - " <td>4.31</td>\n", - " <td>2.47</td>\n", - " <td>3.28</td>\n", - " <td>1.44</td>\n", - " <td>3.36</td>\n", - " </tr>\n", - " <tr>\n", - " <th>FNa</th>\n", - " <td>1.71</td>\n", - " <td>0.41</td>\n", - " <td>2.60</td>\n", - " <td>0.37</td>\n", - " <td>2.12</td>\n", - " <td>4.31</td>\n", - " <td>2.08</td>\n", - " <td>3.01</td>\n", - " <td>0.78</td>\n", - " <td>2.97</td>\n", - " </tr>\n", - " <tr>\n", - " <th>INa</th>\n", - " <td>1.71</td>\n", - " <td>0.90</td>\n", - " <td>2.60</td>\n", - " <td>1.07</td>\n", - " <td>2.61</td>\n", - " <td>4.31</td>\n", - " <td>2.78</td>\n", - " <td>3.50</td>\n", - " <td>1.97</td>\n", - " <td>3.67</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BrRb</th>\n", - " <td>2.24</td>\n", - " <td>0.75</td>\n", - " <td>3.20</td>\n", - " <td>0.88</td>\n", - " <td>2.99</td>\n", - " <td>5.44</td>\n", - " <td>3.12</td>\n", - " <td>3.95</td>\n", - " <td>1.63</td>\n", - " <td>4.08</td>\n", - " </tr>\n", - " <tr>\n", - " <th>ClRb</th>\n", - " <td>2.24</td>\n", - " <td>0.68</td>\n", - " <td>3.20</td>\n", - " <td>0.76</td>\n", - " <td>2.92</td>\n", - " <td>5.44</td>\n", - " <td>3.00</td>\n", - " <td>3.88</td>\n", - " <td>1.44</td>\n", - " <td>3.96</td>\n", - " </tr>\n", - " <tr>\n", - " <th>FRb</th>\n", - " <td>2.24</td>\n", - " <td>0.41</td>\n", - " <td>3.20</td>\n", - " <td>0.37</td>\n", - " <td>2.65</td>\n", - " <td>5.44</td>\n", - " <td>2.61</td>\n", - " <td>3.61</td>\n", - " <td>0.78</td>\n", - " <td>3.57</td>\n", - " </tr>\n", - " <tr>\n", - " <th>IRb</th>\n", - " <td>2.24</td>\n", - " <td>0.90</td>\n", - " <td>3.20</td>\n", - " <td>1.07</td>\n", - " <td>3.14</td>\n", - " <td>5.44</td>\n", - " <td>3.31</td>\n", - " <td>4.10</td>\n", - " <td>1.97</td>\n", - " <td>4.27</td>\n", - " </tr>\n", - " <tr>\n", - " <th>Si2</th>\n", - " <td>0.94</td>\n", - " <td>0.94</td>\n", - " <td>1.13</td>\n", - " <td>1.13</td>\n", - " <td>1.88</td>\n", - " <td>2.07</td>\n", - " <td>2.07</td>\n", - " <td>2.07</td>\n", - " <td>2.07</td>\n", - " <td>2.26</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CSi</th>\n", - " <td>0.94</td>\n", - " <td>0.64</td>\n", - " <td>1.13</td>\n", - " <td>0.63</td>\n", - " <td>1.58</td>\n", - " <td>2.07</td>\n", - " <td>1.57</td>\n", - " <td>1.77</td>\n", - " <td>1.27</td>\n", - " <td>1.76</td>\n", - " </tr>\n", - " <tr>\n", - " <th>Sn2</th>\n", - " <td>1.06</td>\n", - " <td>1.06</td>\n", - " <td>1.34</td>\n", - " <td>1.34</td>\n", - " <td>2.12</td>\n", - " <td>2.40</td>\n", - " <td>2.40</td>\n", - " <td>2.40</td>\n", - " <td>2.40</td>\n", - " <td>2.68</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CSn</th>\n", - " <td>1.06</td>\n", - " <td>0.64</td>\n", - " <td>1.34</td>\n", - " <td>0.63</td>\n", - " <td>1.70</td>\n", - " <td>2.40</td>\n", - " <td>1.69</td>\n", - " <td>1.98</td>\n", - " <td>1.27</td>\n", - " <td>1.97</td>\n", - " </tr>\n", - " <tr>\n", - " <th>GeSn</th>\n", - " <td>1.06</td>\n", - " <td>0.92</td>\n", - " <td>1.34</td>\n", - " <td>1.16</td>\n", - " <td>1.98</td>\n", - " <td>2.40</td>\n", - " <td>2.22</td>\n", - " <td>2.26</td>\n", - " <td>2.08</td>\n", - " <td>2.50</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SiSn</th>\n", - " <td>1.06</td>\n", - " <td>0.94</td>\n", - " <td>1.34</td>\n", - " <td>1.13</td>\n", - " <td>2.00</td>\n", - " <td>2.40</td>\n", - " <td>2.19</td>\n", - " <td>2.28</td>\n", - " <td>2.07</td>\n", - " <td>2.47</td>\n", - " </tr>\n", - " <tr>\n", - " <th>OSr</th>\n", - " <td>1.91</td>\n", - " <td>0.46</td>\n", - " <td>2.55</td>\n", - " <td>0.43</td>\n", - " <td>2.37</td>\n", - " <td>4.46</td>\n", - " <td>2.34</td>\n", - " <td>3.01</td>\n", - " <td>0.89</td>\n", - " <td>2.98</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SSr</th>\n", - " <td>1.91</td>\n", - " <td>0.74</td>\n", - " <td>2.55</td>\n", - " <td>0.85</td>\n", - " <td>2.65</td>\n", - " <td>4.46</td>\n", - " <td>2.76</td>\n", - " <td>3.29</td>\n", - " <td>1.59</td>\n", - " <td>3.40</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SeSr</th>\n", - " <td>1.91</td>\n", - " <td>0.80</td>\n", - " <td>2.55</td>\n", - " <td>0.95</td>\n", - " <td>2.71</td>\n", - " <td>4.46</td>\n", - " <td>2.86</td>\n", - " <td>3.35</td>\n", - " <td>1.75</td>\n", - " <td>3.50</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SrTe</th>\n", - " <td>1.91</td>\n", - " <td>0.94</td>\n", - " <td>2.55</td>\n", - " <td>1.14</td>\n", - " <td>2.85</td>\n", - " <td>4.46</td>\n", - " <td>3.05</td>\n", - " <td>3.49</td>\n", - " <td>2.08</td>\n", - " <td>3.69</td>\n", - " </tr>\n", - " <tr>\n", - " <th>OZn</th>\n", - " <td>1.10</td>\n", - " <td>0.46</td>\n", - " <td>1.55</td>\n", - " <td>0.43</td>\n", - " <td>1.56</td>\n", - " <td>2.65</td>\n", - " <td>1.53</td>\n", - " <td>2.01</td>\n", - " <td>0.89</td>\n", - " <td>1.98</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SZn</th>\n", - " <td>1.10</td>\n", - " <td>0.74</td>\n", - " <td>1.55</td>\n", - " <td>0.85</td>\n", - " <td>1.84</td>\n", - " <td>2.65</td>\n", - " <td>1.95</td>\n", - " <td>2.29</td>\n", - " <td>1.59</td>\n", - " <td>2.40</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SeZn</th>\n", - " <td>1.10</td>\n", - " <td>0.80</td>\n", - " <td>1.55</td>\n", - " <td>0.95</td>\n", - " <td>1.90</td>\n", - " <td>2.65</td>\n", - " <td>2.05</td>\n", - " <td>2.35</td>\n", - " <td>1.75</td>\n", - " <td>2.50</td>\n", - " </tr>\n", - " <tr>\n", - " <th>TeZn</th>\n", - " <td>1.10</td>\n", - " <td>0.94</td>\n", - " <td>1.55</td>\n", - " <td>1.14</td>\n", - " <td>2.04</td>\n", - " <td>2.65</td>\n", - " <td>2.24</td>\n", - " <td>2.49</td>\n", - " <td>2.08</td>\n", - " <td>2.69</td>\n", - " </tr>\n", - " </tbody>\n", - "</table>\n", - "<p>82 rows × 10 columns</p>\n", - "</div>" - ], - "text/plain": [ - " r_s(A) r_s(B) r_p(A) r_p(B) (r_s(A)+r_s(B)) (r_s(A)+r_p(A)) \\\n", - "AgBr 1.32 0.75 1.88 0.88 2.07 3.20 \n", - "AgCl 1.32 0.68 1.88 0.76 2.00 3.20 \n", - "AgF 1.32 0.41 1.88 0.37 1.73 3.20 \n", - "AgI 1.32 0.90 1.88 1.07 2.22 3.20 \n", - "AlAs 1.09 0.85 1.39 1.04 1.94 2.48 \n", - "... ... ... ... ... ... ... \n", - "SrTe 1.91 0.94 2.55 1.14 2.85 4.46 \n", - "OZn 1.10 0.46 1.55 0.43 1.56 2.65 \n", - "SZn 1.10 0.74 1.55 0.85 1.84 2.65 \n", - "SeZn 1.10 0.80 1.55 0.95 1.90 2.65 \n", - "TeZn 1.10 0.94 1.55 1.14 2.04 2.65 \n", - "\n", - " (r_s(A)+r_p(B)) (r_s(B)+r_p(A)) (r_s(B)+r_p(B)) (r_p(A)+r_p(B)) \n", - "AgBr 2.20 2.63 1.63 2.76 \n", - "AgCl 2.08 2.56 1.44 2.64 \n", - "AgF 1.69 2.29 0.78 2.25 \n", - "AgI 2.39 2.78 1.97 2.95 \n", - "AlAs 2.13 2.24 1.89 2.43 \n", - "... ... ... ... ... \n", - "SrTe 3.05 3.49 2.08 3.69 \n", - "OZn 1.53 2.01 0.89 1.98 \n", - "SZn 1.95 2.29 1.59 2.40 \n", - "SeZn 2.05 2.35 1.75 2.50 \n", - "TeZn 2.24 2.49 2.08 2.69 \n", - "\n", - "[82 rows x 10 columns]" - ] - }, - "execution_count": 9, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "df_D" ] }, { "cell_type": "code", - "execution_count": 10, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:19.463692Z", @@ -4056,27 +389,7 @@ }, "scrolled": true }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "No allowed operations selected.\n", - "Number of total features generated: 10\n", - " RMSE Best desriptor\n", - " 1D: 0.31334 ['r_p(A)']\n", - " 2D: 0.29494 ['r_p(A)', 'r_d(B)']\n", - " 3D: 0.28015 ['r_s(B)', 'r_p(A)', 'r_p(B)']\n", - " 4D: 0.27525 ['IP(B)', 'r_p(A)', 'r_p(B)', 'r_d(B)']\n", - " 5D: 0.26282 ['IP(A)', 'IP(B)', 'r_p(A)', 'r_p(B)', 'r_d(B)']\n", - " 6D: 0.25090 ['IP(A)', 'IP(B)', 'r_s(A)', 'r_p(A)', 'r_p(B)', 'r_d(B)']\n", - " 7D: 0.24946 ['IP(A)', 'IP(B)', 'r_s(A)', 'r_p(A)', 'r_p(B)', 'r_d(A)', 'r_d(B)']\n", - " 8D: 0.24890 ['EA(B)', 'IP(A)', 'IP(B)', 'r_s(A)', 'r_p(A)', 'r_p(B)', 'r_d(A)', 'r_d(B)']\n", - " 9D: 0.24887 ['EA(A)', 'EA(B)', 'IP(A)', 'IP(B)', 'r_s(A)', 'r_p(A)', 'r_p(B)', 'r_d(A)', 'r_d(B)']\n", - "10D: 0.24886 ['EA(A)', 'EA(B)', 'IP(A)', 'IP(B)', 'r_s(A)', 'r_s(B)', 'r_p(A)', 'r_p(B)', 'r_d(A)', 'r_d(B)']\n" - ] - } - ], + "outputs": [], "source": [ "selected_feature_list = ['r_s', 'r_p', 'r_d', 'EA', 'IP']\n", "allowed_operations = []\n", @@ -4102,7 +415,7 @@ }, { "cell_type": "code", - "execution_count": 11, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:33.736210Z", @@ -4110,37 +423,7 @@ }, "scrolled": false }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "No allowed operations selected.\n", - "Number of total features generated: 10\n", - "n_features: 10; 1D RMSE: 0.313 best features: ['r_p(A)']\n", - "n_features: 10; 2D RMSE: 0.295 best features: ['r_p(A)', 'r_d(B)']\n", - "n_features: 10; 3D RMSE: 0.280 best features: ['r_s(B)', 'r_p(A)', 'r_p(B)']\n", - "Selected operations:\n", - " ['+', '|-|']\n", - "Number of total features generated: 52\n", - "n_features: 52; 1D RMSE: 0.297 best features: ['(r_p(A)+r_d(B))']\n", - "n_features: 52; 2D RMSE: 0.266 best features: ['(r_p(A)+r_d(B))', '|r_p(A)-r_d(B)|']\n", - "n_features: 52; 3D RMSE: 0.210 best features: ['|r_s(A)-r_p(A)|', '(r_s(A)+r_d(B))', '(r_p(A)+r_d(B))']\n", - "Selected operations:\n", - " ['+', '|-|', 'exp']\n", - "Number of total features generated: 73\n", - "n_features: 73; 1D RMSE: 0.297 best features: ['(r_p(A)+r_d(B))']\n", - "n_features: 73; 2D RMSE: 0.228 best features: ['(r_s(B)+r_p(A))', 'exp(r_s(B)+r_p(A))']\n", - "n_features: 73; 3D RMSE: 0.201 best features: ['|r_s(B)-r_p(A)|', '|r_s(B)-r_p(B)|', 'exp(r_p(A))']\n", - "Selected operations:\n", - " ['+', '|-|', 'exp', '^2']\n", - "Number of total features generated: 115\n", - "n_features: 115; 1D RMSE: 0.297 best features: ['(r_p(A)+r_d(B))']\n", - "n_features: 115; 2D RMSE: 0.194 best features: ['(r_s(B)+r_p(A))', '(r_s(B)+r_p(A))^2']\n", - "n_features: 115; 3D RMSE: 0.171 best features: ['(r_s(B)+r_p(A))', '(r_s(B)+r_p(A))^2', 'exp(r_s(B)+r_p(A))']\n" - ] - } - ], + "outputs": [], "source": [ "selected_feature_list = ['r_s', 'r_p', 'r_d', 'EA', 'IP']\n", "op_lists = [[], ['+','|-|'], ['+','|-|','exp'], ['+','|-|','exp', '^2'] ]\n", @@ -4168,27 +451,14 @@ }, { "cell_type": "code", - "execution_count": 12, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:34.002176Z", "start_time": "2020-06-08T14:45:33.738342Z" } }, - "outputs": [ - { - "data": { - "image/png": "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\n", - "text/plain": [ - "<Figure size 864x576 with 2 Axes>" - ] - }, - "metadata": { - "needs_background": "light" - }, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "#plot\n", "f, (ax1, ax2) = plt.subplots(1,2, sharex=True, figsize=(12,8))\n", @@ -4235,7 +505,7 @@ }, { "cell_type": "code", - "execution_count": 13, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:34.009864Z", @@ -4276,7 +546,7 @@ }, { "cell_type": "code", - "execution_count": 14, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:34.453598Z", @@ -4284,17 +554,7 @@ }, "scrolled": true }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Selected operations:\n", - " ['+', '|-|', 'exp', '^2']\n", - "Number of total features generated: 115\n" - ] - } - ], + "outputs": [], "source": [ "#import Data\n", "selected_feature_list = ['r_s', 'r_p', 'r_d', 'EA', 'IP']\n", @@ -4306,37 +566,14 @@ }, { "cell_type": "code", - "execution_count": 15, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:34.740703Z", "start_time": "2020-06-08T14:45:34.455299Z" } }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "lambda: 0.200\t dimension of descriptor: 2\t RMSE_LASSO: 0.357\t RMSE_LS: 0.291\n", - " features abs(nonzero_coefs_LASSO)\n", - "0 (r_p(A)+r_p(B)) 0.017879\n", - "1 (r_p(A)+r_d(B)) 0.119307\n" - ] - }, - { - "data": { - "image/png": "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\n", - "text/plain": [ - "<Figure size 432x288 with 1 Axes>" - ] - }, - "metadata": { - "needs_background": "light" - }, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "# change lam between 0.02 and 0.34, e.g. 0.34, 0.30, 0.20, 0.13, 0.10, 0.02\n", "lam = 0.2\n", @@ -4373,24 +610,14 @@ }, { "cell_type": "code", - "execution_count": 16, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:35.136590Z", "start_time": "2020-06-08T14:45:34.742639Z" } }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Selected operations:\n", - " ['+', '|-|', 'exp', '^2']\n", - "Number of total features generated: 115\n" - ] - } - ], + "outputs": [], "source": [ "#import Data\n", "selected_feature_list = ['r_s', 'r_p', 'r_d', 'EA', 'IP']\n", @@ -4409,25 +636,14 @@ }, { "cell_type": "code", - "execution_count": 17, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:35.332035Z", "start_time": "2020-06-08T14:45:35.138617Z" } }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - " RMSE Model\n", - "1D:\t0.296668\t- 0.484 (r_p(A)+r_d(B)) + 1.944\n", - "2D:\t0.218070\t- 3.483 (r_p(A)+r_d(B)) + 0.392 (r_p(A)+r_d(B))^2 + 7.495\n", - "3D:\t0.193928\t- 3.528 (r_p(A)+r_d(B)) + 0.405 (r_p(A)+r_d(B))^2 + 0.293 |r_s(A)-r_d(B)| + 7.280\n" - ] - } - ], + "outputs": [], "source": [ "sisso = SissoRegressor(n_nonzero_coefs=3, n_features_per_sis_iter=10)\n", "\n", @@ -4450,7 +666,7 @@ }, { "cell_type": "code", - "execution_count": 18, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:39.812313Z", @@ -4458,21 +674,7 @@ }, "scrolled": false }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Selected operations:\n", - " ['+', '|-|', 'exp', '^2', '/']\n", - "Number of total features generated: 3391\n", - " RMSE Model\n", - "1D:\t0.137212\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.332\n", - "2D:\t0.100216\t+ 0.114 |IP(B)-EA(B)|/r_p(A)^2 - 1.482 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.145\n", - "3D:\t0.076428\t+ 0.109 |IP(B)-EA(B)|/r_p(A)^2 - 1.766 |r_s(A)-r_p(B)|/exp(r_s(A)) - 6.032 |r_s(B)-r_p(B)|/(r_p(B)+r_d(A))^2 - 0.005\n" - ] - } - ], + "outputs": [], "source": [ "# parameters for feature space construction\n", "selected_feature_list = ['IP', 'EA', 'r_s', 'r_p','r_d']\n", @@ -4498,7 +700,7 @@ }, { "cell_type": "code", - "execution_count": 19, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:39.894440Z", @@ -4532,7 +734,7 @@ }, { "cell_type": "code", - "execution_count": 20, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -4550,8 +752,10 @@ }, { "cell_type": "code", - "execution_count": 25, - "metadata": {}, + "execution_count": null, + "metadata": { + "scrolled": true + }, "outputs": [], "source": [ "visualizer=Visualizer(df_D, sisso, D_selected_df)" @@ -4559,74 +763,36 @@ }, { "cell_type": "code", - "execution_count": 23, - "metadata": {}, - "outputs": [ - { - "data": { - "application/vnd.jupyter.widget-view+json": { - "model_id": "e1f19733d89842e886b8a778fbe0faa0", - "version_major": 2, - "version_minor": 0 - }, - "text/plain": [ - "VBox(children=(HBox(children=(Text(value='7', description='Marker size', placeholder='7'), Text(value='15', de…" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "execution_count": null, + "metadata": { + "scrolled": true + }, + "outputs": [], "source": [ "visualizer.plot_appearance()" ] }, { "cell_type": "code", - "execution_count": 24, + "execution_count": null, "metadata": { "scrolled": false }, - "outputs": [ - { - "data": { - "application/vnd.jupyter.widget-view+json": { - "model_id": "171d52cbee4646a48e4bce900ab64f8e", - "version_major": 2, - "version_minor": 0 - }, - "text/plain": [ - "VBox(children=(HBox(children=(Text(value='plot', description='Name', layout=Layout(width='150px'), placeholder…" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ - "visualizer.view()" + "visualizer.show()" ] }, { "cell_type": "code", - "execution_count": 153, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:41.821990Z", "start_time": "2020-06-08T14:45:40.171483Z" } }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Selected operations:\n", - " ['+', '|-|', 'exp', '^2', '/']\n", - "Number of total features generated: 3391\n" - ] - } - ], + "outputs": [], "source": [ "# get the data\n", "selected_feature_list = ['IP', 'EA', 'r_s', 'r_p','r_d']\n", @@ -4640,7 +806,7 @@ }, { "cell_type": "code", - "execution_count": 23, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:57.557930Z", @@ -4648,776 +814,7 @@ }, "scrolled": true }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - " 1) Leave out AgBr: Ediff_ref = -0.030 eV/atom\n", - " RMSE Model\n", - "1D:\t0.138036\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.332\n", - "2D:\t0.116855\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.691 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.265\n", - "3D:\t0.084763\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.242 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.391 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.118\n", - "Ediff_predicted(1D) = -0.009 eV/atom\n", - "Ediff_predicted(2D) = 0.006 eV/atom\n", - "Ediff_predicted(3D) = -0.000 eV/atom\n", - "-----\n", - " 2) Leave out AgCl: Ediff_ref = -0.043 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137927\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.332\n", - "2D:\t0.116617\t+ 0.116 |IP(B)-EA(B)|/r_p(A)^2 - 6.711 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.264\n", - "3D:\t0.084761\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.242 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.388 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.118\n", - "Ediff_predicted(1D) = 0.011 eV/atom\n", - "Ediff_predicted(2D) = 0.034 eV/atom\n", - "Ediff_predicted(3D) = -0.012 eV/atom\n", - "-----\n", - " 3) Leave out AgF: Ediff_ref = -0.154 eV/atom\n", - " RMSE Model\n", - "1D:\t0.135085\t- 0.101 (IP(B)+EA(A))/r_p(A)^2 - 0.378\n", - "2D:\t0.099858\t+ 0.114 |IP(B)-EA(B)|/r_p(A)^2 - 1.434 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.150\n", - "3D:\t0.075106\t+ 0.109 |IP(B)-EA(B)|/r_p(A)^2 - 1.711 |r_s(A)-r_p(B)|/exp(r_s(A)) - 6.091 |r_s(B)-r_p(B)|/(r_p(B)+r_d(A))^2 - 0.010\n", - "Ediff_predicted(1D) = 0.223 eV/atom\n", - "Ediff_predicted(2D) = -0.024 eV/atom\n", - "Ediff_predicted(3D) = -0.000 eV/atom\n", - "-----\n", - " 4) Leave out AgI: Ediff_ref = 0.037 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137849\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.116726\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.618 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.267\n", - "3D:\t0.084826\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.241 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.390 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.119\n", - "Ediff_predicted(1D) = -0.032 eV/atom\n", - "Ediff_predicted(2D) = -0.025 eV/atom\n", - "Ediff_predicted(3D) = 0.033 eV/atom\n", - "-----\n", - " 5) Leave out AlAs: Ediff_ref = 0.213 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137448\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.116822\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.633 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.267\n", - "3D:\t0.078776\t+ 0.109 |IP(B)-EA(B)|/r_p(A)^2 - 10.612 |r_s(B)-r_p(B)|/exp(r_p(B)+r_d(A)) - 1.652 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.040\n", - "Ediff_predicted(1D) = 0.096 eV/atom\n", - "Ediff_predicted(2D) = 0.169 eV/atom\n", - "Ediff_predicted(3D) = 0.250 eV/atom\n", - "-----\n", - " 6) Leave out AlN: Ediff_ref = 0.073 eV/atom\n", - " RMSE Model\n", - "1D:\t0.136161\t+ 0.340 |IP(B)-EA(B)|/exp(r_p(A)^2) - 0.190\n", - "2D:\t0.103664\t+ 0.121 |IP(B)-EA(B)|/r_p(A)^2 - 0.618 |r_s(A)-r_p(B)|/r_s(A)^2 - 0.184\n", - "3D:\t0.076815\t+ 0.370 |IP(B)-EA(B)|/exp(r_p(A)^2) - 7.007 |r_s(A)-r_p(B)|/exp(r_s(A)+r_p(A)) - 7.437 |r_s(B)-r_p(B)|/(r_p(B)+r_d(A))^2 + 0.022\n", - "Ediff_predicted(1D) = 0.386 eV/atom\n", - "Ediff_predicted(2D) = 0.250 eV/atom\n", - "Ediff_predicted(3D) = 0.271 eV/atom\n", - "-----\n", - " 7) Leave out AlP: Ediff_ref = 0.219 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137532\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.116832\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.644 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.266\n", - "3D:\t0.084690\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.241 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.401 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.117\n", - "Ediff_predicted(1D) = 0.110 eV/atom\n", - "Ediff_predicted(2D) = 0.177 eV/atom\n", - "Ediff_predicted(3D) = 0.263 eV/atom\n", - "-----\n", - " 8) Leave out AlSb: Ediff_ref = 0.157 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137751\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.116751\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.639 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.267\n", - "3D:\t0.078876\t+ 0.109 |IP(B)-EA(B)|/r_p(A)^2 - 10.641 |r_s(B)-r_p(B)|/exp(r_p(B)+r_d(A)) - 1.641 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.042\n", - "Ediff_predicted(1D) = 0.074 eV/atom\n", - "Ediff_predicted(2D) = 0.099 eV/atom\n", - "Ediff_predicted(3D) = 0.153 eV/atom\n", - "-----\n", - " 9) Leave out AsGa: Ediff_ref = 0.274 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137217\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.116721\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.618 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.267\n", - "3D:\t0.078802\t+ 0.109 |IP(B)-EA(B)|/r_p(A)^2 - 10.635 |r_s(B)-r_p(B)|/exp(r_p(B)+r_d(A)) - 1.650 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.040\n", - "Ediff_predicted(1D) = 0.137 eV/atom\n", - "Ediff_predicted(2D) = 0.212 eV/atom\n", - "Ediff_predicted(3D) = 0.306 eV/atom\n", - "-----\n", - "10) Leave out AsB: Ediff_ref = 0.875 eV/atom\n", - " RMSE Model\n", - "1D:\t0.136271\t- 0.056 (IP(A)+IP(B))/r_p(A)^2 - 0.336\n", - "2D:\t0.116899\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.657 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.266\n", - "3D:\t0.084623\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.241 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.391 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.119\n", - "Ediff_predicted(1D) = 1.082 eV/atom\n", - "Ediff_predicted(2D) = 0.896 eV/atom\n", - "Ediff_predicted(3D) = 0.929 eV/atom\n", - "-----\n", - "11) Leave out BN: Ediff_ref = 1.712 eV/atom\n", - " RMSE Model\n", - "1D:\t0.133112\t- 0.211 (IP(A)+IP(B))/(r_s(A)+r_p(A))^2 - 0.408\n", - "2D:\t0.099900\t+ 0.113 |IP(B)-EA(B)|/r_p(A)^2 - 1.500 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.138\n", - "3D:\t0.075053\t+ 0.106 |IP(B)-EA(B)|/r_p(A)^2 - 1.790 |r_s(A)-r_p(B)|/exp(r_s(A)) - 6.104 |r_s(B)-r_p(B)|/(r_p(B)+r_d(A))^2 + 0.005\n", - "Ediff_predicted(1D) = 1.304 eV/atom\n", - "Ediff_predicted(2D) = 1.576 eV/atom\n", - "Ediff_predicted(3D) = 1.545 eV/atom\n", - "-----\n", - "12) Leave out BP: Ediff_ref = 1.019 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137692\t- 0.056 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.116883\t+ 0.116 |IP(B)-EA(B)|/r_p(A)^2 - 6.671 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.265\n", - "3D:\t0.084804\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.241 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.392 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.119\n", - "Ediff_predicted(1D) = 1.113 eV/atom\n", - "Ediff_predicted(2D) = 0.991 eV/atom\n", - "Ediff_predicted(3D) = 1.037 eV/atom\n", - "-----\n", - "13) Leave out BSb: Ediff_ref = 0.581 eV/atom\n", - " RMSE Model\n", - "1D:\t0.129244\t- 0.057 (IP(A)+IP(B))/r_p(A)^2 - 0.339\n", - "2D:\t0.112986\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.298 (r_s(B)+r_d(A))/exp(r_d(A)^2) - 0.295\n", - "3D:\t0.084094\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.241 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.368 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.123\n", - "Ediff_predicted(1D) = 1.033 eV/atom\n", - "Ediff_predicted(2D) = 1.020 eV/atom\n", - "Ediff_predicted(3D) = 0.684 eV/atom\n", - "-----\n", - "14) Leave out BaO: Ediff_ref = -0.093 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137869\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.115469\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.990 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.265\n", - "3D:\t0.082953\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.246 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.422 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.117\n", - "Ediff_predicted(1D) = -0.158 eV/atom\n", - "Ediff_predicted(2D) = -0.263 eV/atom\n", - "Ediff_predicted(3D) = -0.255 eV/atom\n", - "-----\n", - "15) Leave out BaS: Ediff_ref = -0.320 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137337\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.330\n", - "2D:\t0.116821\t+ 0.116 |IP(B)-EA(B)|/r_p(A)^2 - 6.615 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.265\n", - "3D:\t0.084644\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.239 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.389 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.118\n", - "Ediff_predicted(1D) = -0.192 eV/atom\n", - "Ediff_predicted(2D) = -0.275 eV/atom\n", - "Ediff_predicted(3D) = -0.269 eV/atom\n", - "-----\n", - "16) Leave out BaSe: Ediff_ref = -0.343 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137129\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.329\n", - "2D:\t0.116682\t+ 0.116 |IP(B)-EA(B)|/r_p(A)^2 - 6.599 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.265\n", - "3D:\t0.084425\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.237 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.390 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.118\n", - "Ediff_predicted(1D) = -0.198 eV/atom\n", - "Ediff_predicted(2D) = -0.275 eV/atom\n", - "Ediff_predicted(3D) = -0.268 eV/atom\n", - "-----\n", - "17) Leave out BaTe: Ediff_ref = -0.375 eV/atom\n", - " RMSE Model\n", - "1D:\t0.136799\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.329\n", - "2D:\t0.098896\t+ 0.114 |IP(B)-EA(B)|/r_p(A)^2 - 1.489 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.140\n", - "3D:\t0.076343\t+ 0.108 |IP(B)-EA(B)|/r_p(A)^2 - 1.762 |r_s(A)-r_p(B)|/exp(r_s(A)) - 5.892 |r_s(B)-r_p(B)|/(r_p(B)+r_d(A))^2 - 0.006\n", - "Ediff_predicted(1D) = -0.206 eV/atom\n", - "Ediff_predicted(2D) = -0.197 eV/atom\n", - "Ediff_predicted(3D) = -0.290 eV/atom\n", - "-----\n", - "18) Leave out BeO: Ediff_ref = 0.692 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137952\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.332\n", - "2D:\t0.099938\t+ 0.114 |IP(B)-EA(B)|/r_p(A)^2 - 1.522 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.139\n", - "3D:\t0.075878\t+ 0.108 |IP(B)-EA(B)|/r_p(A)^2 - 1.804 |r_s(A)-r_p(B)|/exp(r_s(A)) - 4.953 |r_s(B)-r_p(B)|/(r_s(B)+r_d(A))^2 - 0.006\n", - "Ediff_predicted(1D) = 0.643 eV/atom\n", - "Ediff_predicted(2D) = 0.566 eV/atom\n", - "Ediff_predicted(3D) = 0.573 eV/atom\n", - "-----\n", - "19) Leave out BeS: Ediff_ref = 0.506 eV/atom\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - " RMSE Model\n", - "1D:\t0.137994\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.333\n", - "2D:\t0.116530\t+ 0.116 |IP(B)-EA(B)|/r_p(A)^2 - 6.620 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.267\n", - "3D:\t0.084632\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.240 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.385 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.120\n", - "Ediff_predicted(1D) = 0.468 eV/atom\n", - "Ediff_predicted(2D) = 0.419 eV/atom\n", - "Ediff_predicted(3D) = 0.454 eV/atom\n", - "-----\n", - "20) Leave out BeSe: Ediff_ref = 0.495 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137905\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.333\n", - "2D:\t0.116107\t+ 0.116 |IP(B)-EA(B)|/r_p(A)^2 - 6.579 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.267\n", - "3D:\t0.084638\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.240 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.380 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.120\n", - "Ediff_predicted(1D) = 0.436 eV/atom\n", - "Ediff_predicted(2D) = 0.370 eV/atom\n", - "Ediff_predicted(3D) = 0.443 eV/atom\n", - "-----\n", - "21) Leave out BeTe: Ediff_ref = 0.469 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137820\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.333\n", - "2D:\t0.115395\t+ 0.116 |IP(B)-EA(B)|/r_p(A)^2 - 6.525 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.269\n", - "3D:\t0.084490\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.240 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.372 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.122\n", - "Ediff_predicted(1D) = 0.395 eV/atom\n", - "Ediff_predicted(2D) = 0.297 eV/atom\n", - "Ediff_predicted(3D) = 0.399 eV/atom\n", - "-----\n", - "22) Leave out C2: Ediff_ref = 2.629 eV/atom\n", - " RMSE Model\n", - "1D:\t0.119515\t- 0.254 IP(B)/exp(r_p(A)^2) - 0.178\n", - "2D:\t0.098042\t+ 0.286 |IP(B)-EA(B)|/exp(r_p(A)^2) - 0.657 r_d(A)/exp(r_d(A)^2) - 0.115\n", - "3D:\t0.071567\t+ 0.304 |IP(B)-EA(B)|/exp(r_p(A)^2) - 11.279 |r_s(B)-r_p(B)|/exp(r_s(B)+r_d(A)) - 0.515 |r_s(A)-r_p(B)|/r_s(A)^2 + 0.050\n", - "Ediff_predicted(1D) = 1.676 eV/atom\n", - "Ediff_predicted(2D) = 1.732 eV/atom\n", - "Ediff_predicted(3D) = 2.067 eV/atom\n", - "-----\n", - "23) Leave out CaO: Ediff_ref = -0.265 eV/atom\n", - " RMSE Model\n", - "1D:\t0.136780\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.329\n", - "2D:\t0.115213\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 7.722 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.257\n", - "3D:\t0.078099\t+ 0.109 |IP(B)-EA(B)|/r_p(A)^2 - 9.046 |r_s(B)-r_p(B)|/exp(r_s(B)+r_d(A)) - 1.668 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.039\n", - "Ediff_predicted(1D) = -0.095 eV/atom\n", - "Ediff_predicted(2D) = -0.478 eV/atom\n", - "Ediff_predicted(3D) = -0.235 eV/atom\n", - "-----\n", - "24) Leave out CaS: Ediff_ref = -0.369 eV/atom\n", - " RMSE Model\n", - "1D:\t0.135764\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.328\n", - "2D:\t0.098737\t+ 0.114 |IP(B)-EA(B)|/r_p(A)^2 - 1.468 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.143\n", - "3D:\t0.076877\t+ 0.109 |IP(B)-EA(B)|/r_p(A)^2 - 1.770 |r_s(A)-r_p(B)|/exp(r_s(A)) - 6.092 |r_s(B)-r_p(B)|/(r_p(B)+r_d(A))^2 - 0.004\n", - "Ediff_predicted(1D) = -0.142 eV/atom\n", - "Ediff_predicted(2D) = -0.183 eV/atom\n", - "Ediff_predicted(3D) = -0.387 eV/atom\n", - "-----\n", - "25) Leave out CaSe: Ediff_ref = -0.361 eV/atom\n", - " RMSE Model\n", - "1D:\t0.136102\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.328\n", - "2D:\t0.098713\t+ 0.114 |IP(B)-EA(B)|/r_p(A)^2 - 1.477 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.142\n", - "3D:\t0.076410\t+ 0.109 |IP(B)-EA(B)|/r_p(A)^2 - 1.788 |r_s(A)-r_p(B)|/exp(r_s(A)) - 5.297 |r_s(B)-r_p(B)|/(r_s(B)+r_d(A))^2 - 0.005\n", - "Ediff_predicted(1D) = -0.151 eV/atom\n", - "Ediff_predicted(2D) = -0.174 eV/atom\n", - "Ediff_predicted(3D) = -0.451 eV/atom\n", - "-----\n", - "26) Leave out CaTe: Ediff_ref = -0.350 eV/atom\n", - " RMSE Model\n", - "1D:\t0.136487\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.329\n", - "2D:\t0.098291\t+ 0.114 |IP(B)-EA(B)|/r_p(A)^2 - 1.496 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.139\n", - "3D:\t0.076193\t+ 0.109 |IP(B)-EA(B)|/r_p(A)^2 - 1.785 |r_s(A)-r_p(B)|/exp(r_s(A)) - 5.416 |r_s(B)-r_p(B)|/(r_s(B)+r_d(A))^2 - 0.003\n", - "Ediff_predicted(1D) = -0.162 eV/atom\n", - "Ediff_predicted(2D) = -0.146 eV/atom\n", - "Ediff_predicted(3D) = -0.461 eV/atom\n", - "-----\n", - "27) Leave out CdO: Ediff_ref = -0.084 eV/atom\n", - " RMSE Model\n", - "1D:\t0.135465\t- 0.219 (IP(A)+IP(B))/(r_s(A)+r_p(A))^2 - 0.419\n", - "2D:\t0.104770\t+ 0.121 |IP(B)-EA(B)|/r_p(A)^2 - 0.623 |r_s(A)-r_p(B)|/r_s(A)^2 - 0.183\n", - "3D:\t0.083261\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 0.696 |r_s(A)-r_p(B)|/r_s(A)^2 - 10.800 |r_s(B)-r_p(B)|/exp(r_p(B)+r_d(A)) - 0.081\n", - "Ediff_predicted(1D) = 0.228 eV/atom\n", - "Ediff_predicted(2D) = 0.025 eV/atom\n", - "Ediff_predicted(3D) = 0.054 eV/atom\n", - "-----\n", - "28) Leave out CdS: Ediff_ref = 0.073 eV/atom\n", - " RMSE Model\n", - "1D:\t0.138046\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.333\n", - "2D:\t0.116883\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.653 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.266\n", - "3D:\t0.084806\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.241 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.390 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.119\n", - "Ediff_predicted(1D) = 0.057 eV/atom\n", - "Ediff_predicted(2D) = 0.045 eV/atom\n", - "Ediff_predicted(3D) = 0.056 eV/atom\n", - "-----\n", - "29) Leave out CdSe: Ediff_ref = 0.084 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137978\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.333\n", - "2D:\t0.116740\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.629 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.267\n", - "3D:\t0.084811\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.241 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.389 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.119\n", - "Ediff_predicted(1D) = 0.041 eV/atom\n", - "Ediff_predicted(2D) = 0.024 eV/atom\n", - "Ediff_predicted(3D) = 0.069 eV/atom\n", - "-----\n", - "30) Leave out CdTe: Ediff_ref = 0.115 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137670\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.116256\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.569 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.269\n", - "3D:\t0.084825\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.241 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.389 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.119\n", - "Ediff_predicted(1D) = 0.021 eV/atom\n", - "Ediff_predicted(2D) = 0.001 eV/atom\n", - "Ediff_predicted(3D) = 0.109 eV/atom\n", - "-----\n", - "31) Leave out BrCs: Ediff_ref = -0.156 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137730\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.116671\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.655 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.267\n", - "3D:\t0.084512\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.240 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.392 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.120\n", - "Ediff_predicted(1D) = -0.242 eV/atom\n", - "Ediff_predicted(2D) = -0.225 eV/atom\n", - "Ediff_predicted(3D) = -0.222 eV/atom\n", - "-----\n", - "32) Leave out ClCs: Ediff_ref = -0.150 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137741\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.116684\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.660 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.267\n", - "3D:\t0.084432\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.240 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.395 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.120\n", - "Ediff_predicted(1D) = -0.235 eV/atom\n", - "Ediff_predicted(2D) = -0.218 eV/atom\n", - "Ediff_predicted(3D) = -0.225 eV/atom\n", - "-----\n", - "33) Leave out CsF: Ediff_ref = -0.108 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137647\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.335\n", - "2D:\t0.099798\t+ 0.114 |IP(B)-EA(B)|/r_p(A)^2 - 1.501 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.145\n", - "3D:\t0.076203\t+ 0.109 |IP(B)-EA(B)|/r_p(A)^2 - 1.776 |r_s(A)-r_p(B)|/exp(r_s(A)) - 5.972 |r_s(B)-r_p(B)|/(r_p(B)+r_d(A))^2 - 0.007\n", - "Ediff_predicted(1D) = -0.205 eV/atom\n", - "Ediff_predicted(2D) = -0.239 eV/atom\n", - "Ediff_predicted(3D) = -0.202 eV/atom\n", - "-----\n", - "34) Leave out CsI: Ediff_ref = -0.162 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137721\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.116674\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.648 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.268\n", - "3D:\t0.084641\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.240 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.389 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.120\n", - "Ediff_predicted(1D) = -0.250 eV/atom\n", - "Ediff_predicted(2D) = -0.232 eV/atom\n", - "Ediff_predicted(3D) = -0.213 eV/atom\n", - "-----\n", - "35) Leave out BrCu: Ediff_ref = 0.152 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137813\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.333\n", - "2D:\t0.116576\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.622 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.267\n", - "3D:\t0.084614\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.240 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.387 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.120\n", - "Ediff_predicted(1D) = 0.078 eV/atom\n", - "Ediff_predicted(2D) = 0.071 eV/atom\n", - "Ediff_predicted(3D) = 0.098 eV/atom\n", - "-----\n", - "36) Leave out ClCu: Ediff_ref = 0.156 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137931\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.333\n", - "2D:\t0.116770\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.646 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.267\n", - "3D:\t0.084492\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.239 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.393 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.119\n", - "Ediff_predicted(1D) = 0.103 eV/atom\n", - "Ediff_predicted(2D) = 0.102 eV/atom\n", - "Ediff_predicted(3D) = 0.088 eV/atom\n", - "-----\n", - "37) Leave out CuF: Ediff_ref = -0.017 eV/atom\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - " RMSE Model\n", - "1D:\t0.134586\t- 0.101 (IP(B)+EA(A))/r_p(A)^2 - 0.380\n", - "2D:\t0.099977\t+ 0.115 |IP(B)-EA(B)|/r_p(A)^2 - 1.437 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.150\n", - "3D:\t0.075550\t+ 0.109 |IP(B)-EA(B)|/r_p(A)^2 - 1.717 |r_s(A)-r_p(B)|/exp(r_s(A)) - 6.057 |r_s(B)-r_p(B)|/(r_p(B)+r_d(A))^2 - 0.010\n", - "Ediff_predicted(1D) = 0.375 eV/atom\n", - "Ediff_predicted(2D) = 0.105 eV/atom\n", - "Ediff_predicted(3D) = 0.116 eV/atom\n", - "-----\n", - "38) Leave out CuI: Ediff_ref = 0.205 eV/atom\n", - " RMSE Model\n", - "1D:\t0.136996\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.335\n", - "2D:\t0.115484\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.534 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.270\n", - "3D:\t0.084429\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.240 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.373 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.122\n", - "Ediff_predicted(1D) = 0.050 eV/atom\n", - "Ediff_predicted(2D) = 0.038 eV/atom\n", - "Ediff_predicted(3D) = 0.129 eV/atom\n", - "-----\n", - "39) Leave out GaN: Ediff_ref = 0.433 eV/atom\n", - " RMSE Model\n", - "1D:\t0.136889\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.100367\t+ 0.114 |IP(B)-EA(B)|/r_p(A)^2 - 1.498 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.143\n", - "3D:\t0.076603\t+ 0.108 |IP(B)-EA(B)|/r_p(A)^2 - 1.775 |r_s(A)-r_p(B)|/exp(r_s(A)) - 6.004 |r_s(B)-r_p(B)|/(r_p(B)+r_d(A))^2 - 0.004\n", - "Ediff_predicted(1D) = 0.271 eV/atom\n", - "Ediff_predicted(2D) = 0.345 eV/atom\n", - "Ediff_predicted(3D) = 0.372 eV/atom\n", - "-----\n", - "40) Leave out GaP: Ediff_ref = 0.349 eV/atom\n", - " RMSE Model\n", - "1D:\t0.136321\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.335\n", - "2D:\t0.116354\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.576 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.268\n", - "3D:\t0.078854\t+ 0.109 |IP(B)-EA(B)|/r_p(A)^2 - 10.646 |r_s(B)-r_p(B)|/exp(r_p(B)+r_d(A)) - 1.647 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.041\n", - "Ediff_predicted(1D) = 0.151 eV/atom\n", - "Ediff_predicted(2D) = 0.244 eV/atom\n", - "Ediff_predicted(3D) = 0.366 eV/atom\n", - "-----\n", - "41) Leave out GaSb: Ediff_ref = 0.155 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137980\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.333\n", - "2D:\t0.116864\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.658 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.266\n", - "3D:\t0.084814\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.241 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.392 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.118\n", - "Ediff_predicted(1D) = 0.113 eV/atom\n", - "Ediff_predicted(2D) = 0.121 eV/atom\n", - "Ediff_predicted(3D) = 0.168 eV/atom\n", - "-----\n", - "42) Leave out Ge2: Ediff_ref = 0.201 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137706\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.332\n", - "2D:\t0.116730\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.685 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.265\n", - "3D:\t0.084175\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.243 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.397 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.117\n", - "Ediff_predicted(1D) = 0.290 eV/atom\n", - "Ediff_predicted(2D) = 0.262 eV/atom\n", - "Ediff_predicted(3D) = 0.296 eV/atom\n", - "-----\n", - "43) Leave out CGe: Ediff_ref = 0.811 eV/atom\n", - " RMSE Model\n", - "1D:\t0.131019\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.095780\t+ 0.113 |IP(B)-EA(B)|/r_p(A)^2 - 1.484 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.144\n", - "3D:\t0.072546\t+ 0.108 |IP(B)-EA(B)|/r_p(A)^2 - 1.758 |r_s(A)-r_p(B)|/exp(r_s(A)) - 4.783 |r_s(B)-r_p(B)|/(r_s(B)+r_d(A))^2 - 0.016\n", - "Ediff_predicted(1D) = 0.416 eV/atom\n", - "Ediff_predicted(2D) = 0.524 eV/atom\n", - "Ediff_predicted(3D) = 0.577 eV/atom\n", - "-----\n", - "44) Leave out GeSi: Ediff_ref = 0.263 eV/atom\n", - " RMSE Model\n", - "1D:\t0.138006\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.332\n", - "2D:\t0.116908\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.673 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.265\n", - "3D:\t0.084558\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.242 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.397 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.117\n", - "Ediff_predicted(1D) = 0.297 eV/atom\n", - "Ediff_predicted(2D) = 0.279 eV/atom\n", - "Ediff_predicted(3D) = 0.325 eV/atom\n", - "-----\n", - "45) Leave out AsIn: Ediff_ref = 0.134 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137573\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.116898\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.648 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.266\n", - "3D:\t0.084396\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.243 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.411 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.114\n", - "Ediff_predicted(1D) = 0.029 eV/atom\n", - "Ediff_predicted(2D) = 0.112 eV/atom\n", - "Ediff_predicted(3D) = 0.212 eV/atom\n", - "-----\n", - "46) Leave out InN: Ediff_ref = 0.154 eV/atom\n", - " RMSE Model\n", - "1D:\t0.138044\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.333\n", - "2D:\t0.115766\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.721 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.264\n", - "3D:\t0.084756\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.242 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.383 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.119\n", - "Ediff_predicted(1D) = 0.137 eV/atom\n", - "Ediff_predicted(2D) = 0.302 eV/atom\n", - "Ediff_predicted(3D) = 0.186 eV/atom\n", - "-----\n", - "47) Leave out InP: Ediff_ref = 0.179 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137211\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.116788\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.626 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.267\n", - "3D:\t0.084800\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.242 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.395 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.118\n", - "Ediff_predicted(1D) = 0.041 eV/atom\n", - "Ediff_predicted(2D) = 0.128 eV/atom\n", - "Ediff_predicted(3D) = 0.199 eV/atom\n", - "-----\n", - "48) Leave out InSb: Ediff_ref = 0.078 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137854\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.116919\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.661 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.266\n", - "3D:\t0.084251\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.243 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.414 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.114\n", - "Ediff_predicted(1D) = 0.010 eV/atom\n", - "Ediff_predicted(2D) = 0.071 eV/atom\n", - "Ediff_predicted(3D) = 0.169 eV/atom\n", - "-----\n", - "49) Leave out BrK: Ediff_ref = -0.166 eV/atom\n", - " RMSE Model\n", - "1D:\t0.138054\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.333\n", - "2D:\t0.116806\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.697 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.266\n", - "3D:\t0.084803\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.241 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.392 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.119\n", - "Ediff_predicted(1D) = -0.174 eV/atom\n", - "Ediff_predicted(2D) = -0.214 eV/atom\n", - "Ediff_predicted(3D) = -0.185 eV/atom\n", - "-----\n", - "50) Leave out ClK: Ediff_ref = -0.164 eV/atom\n", - " RMSE Model\n", - "1D:\t0.138056\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.332\n", - "2D:\t0.116837\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.700 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.266\n", - "3D:\t0.084799\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.241 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.393 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.119\n", - "Ediff_predicted(1D) = -0.162 eV/atom\n", - "Ediff_predicted(2D) = -0.205 eV/atom\n", - "Ediff_predicted(3D) = -0.184 eV/atom\n", - "-----\n", - "51) Leave out FK: Ediff_ref = -0.146 eV/atom\n", - " RMSE Model\n", - "1D:\t0.138001\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.332\n", - "2D:\t0.116920\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.659 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.266\n", - "3D:\t0.084827\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.241 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.391 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.119\n", - "Ediff_predicted(1D) = -0.111 eV/atom\n", - "Ediff_predicted(2D) = -0.140 eV/atom\n", - "Ediff_predicted(3D) = -0.147 eV/atom\n", - "-----\n", - "52) Leave out IK: Ediff_ref = -0.167 eV/atom\n", - " RMSE Model\n", - "1D:\t0.138038\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.333\n", - "2D:\t0.116788\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.687 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.267\n", - "3D:\t0.084820\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.241 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.391 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.119\n", - "Ediff_predicted(1D) = -0.187 eV/atom\n", - "Ediff_predicted(2D) = -0.218 eV/atom\n", - "Ediff_predicted(3D) = -0.177 eV/atom\n", - "-----\n", - "53) Leave out BrLi: Ediff_ref = -0.033 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137936\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.333\n", - "2D:\t0.116885\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.693 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.265\n", - "3D:\t0.084691\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.240 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.394 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.119\n", - "Ediff_predicted(1D) = -0.085 eV/atom\n", - "Ediff_predicted(2D) = -0.006 eV/atom\n", - "Ediff_predicted(3D) = -0.076 eV/atom\n", - "-----\n", - "54) Leave out ClLi: Ediff_ref = -0.038 eV/atom\n", - " RMSE Model\n", - "1D:\t0.138019\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.333\n", - "2D:\t0.116719\t+ 0.116 |IP(B)-EA(B)|/r_p(A)^2 - 6.728 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.264\n", - "3D:\t0.084703\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.240 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.397 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.119\n", - "Ediff_predicted(1D) = -0.067 eV/atom\n", - "Ediff_predicted(2D) = 0.024 eV/atom\n", - "Ediff_predicted(3D) = -0.080 eV/atom\n", - "-----\n", - "55) Leave out FLi: Ediff_ref = -0.059 eV/atom\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - " RMSE Model\n", - "1D:\t0.137844\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.331\n", - "2D:\t0.113940\t+ 0.116 |IP(B)-EA(B)|/r_p(A)^2 - 6.889 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.260\n", - "3D:\t0.084791\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.242 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.383 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.119\n", - "Ediff_predicted(1D) = 0.010 eV/atom\n", - "Ediff_predicted(2D) = 0.179 eV/atom\n", - "Ediff_predicted(3D) = -0.037 eV/atom\n", - "-----\n", - "56) Leave out ILi: Ediff_ref = -0.022 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137752\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.116903\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.648 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.266\n", - "3D:\t0.084732\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.240 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.389 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.120\n", - "Ediff_predicted(1D) = -0.105 eV/atom\n", - "Ediff_predicted(2D) = -0.041 eV/atom\n", - "Ediff_predicted(3D) = -0.058 eV/atom\n", - "-----\n", - "57) Leave out MgO: Ediff_ref = -0.232 eV/atom\n", - " RMSE Model\n", - "1D:\t0.134610\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.329\n", - "2D:\t0.109662\t+ 0.116 |IP(B)-EA(B)|/r_p(A)^2 - 6.829 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.259\n", - "3D:\t0.075564\t+ 0.109 |IP(B)-EA(B)|/r_p(A)^2 - 10.905 |r_s(B)-r_p(B)|/exp(r_p(B)+r_d(A)) - 1.578 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.046\n", - "Ediff_predicted(1D) = 0.045 eV/atom\n", - "Ediff_predicted(2D) = 0.135 eV/atom\n", - "Ediff_predicted(3D) = -0.023 eV/atom\n", - "-----\n", - "58) Leave out MgS: Ediff_ref = -0.087 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137906\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.332\n", - "2D:\t0.116486\t+ 0.116 |IP(B)-EA(B)|/r_p(A)^2 - 6.732 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.263\n", - "3D:\t0.084479\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.243 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.390 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.117\n", - "Ediff_predicted(1D) = -0.028 eV/atom\n", - "Ediff_predicted(2D) = 0.005 eV/atom\n", - "Ediff_predicted(3D) = -0.017 eV/atom\n", - "-----\n", - "59) Leave out MgSe: Ediff_ref = -0.055 eV/atom\n", - " RMSE Model\n", - "1D:\t0.138048\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.332\n", - "2D:\t0.116843\t+ 0.116 |IP(B)-EA(B)|/r_p(A)^2 - 6.697 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.265\n", - "3D:\t0.084638\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.243 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.394 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.117\n", - "Ediff_predicted(1D) = -0.042 eV/atom\n", - "Ediff_predicted(2D) = -0.016 eV/atom\n", - "Ediff_predicted(3D) = -0.004 eV/atom\n", - "-----\n", - "60) Leave out MgTe: Ediff_ref = -0.005 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137924\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.333\n", - "2D:\t0.116850\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.634 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.267\n", - "3D:\t0.084713\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.242 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.399 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.117\n", - "Ediff_predicted(1D) = -0.059 eV/atom\n", - "Ediff_predicted(2D) = -0.042 eV/atom\n", - "Ediff_predicted(3D) = 0.036 eV/atom\n", - "-----\n", - "61) Leave out BrNa: Ediff_ref = -0.126 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137892\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.116912\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.681 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.265\n", - "3D:\t0.084611\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.239 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.395 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.120\n", - "Ediff_predicted(1D) = -0.188 eV/atom\n", - "Ediff_predicted(2D) = -0.112 eV/atom\n", - "Ediff_predicted(3D) = -0.182 eV/atom\n", - "-----\n", - "62) Leave out ClNa: Ediff_ref = -0.133 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137971\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.333\n", - "2D:\t0.116844\t+ 0.116 |IP(B)-EA(B)|/r_p(A)^2 - 6.706 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.264\n", - "3D:\t0.084552\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.239 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.399 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.119\n", - "Ediff_predicted(1D) = -0.177 eV/atom\n", - "Ediff_predicted(2D) = -0.094 eV/atom\n", - "Ediff_predicted(3D) = -0.195 eV/atom\n", - "-----\n", - "63) Leave out FNa: Ediff_ref = -0.146 eV/atom\n", - " RMSE Model\n", - "1D:\t0.138047\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.332\n", - "2D:\t0.115855\t+ 0.116 |IP(B)-EA(B)|/r_p(A)^2 - 6.806 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.262\n", - "3D:\t0.084549\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.239 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.412 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.117\n", - "Ediff_predicted(1D) = -0.131 eV/atom\n", - "Ediff_predicted(2D) = -0.002 eV/atom\n", - "Ediff_predicted(3D) = -0.209 eV/atom\n", - "-----\n", - "64) Leave out INa: Ediff_ref = -0.115 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137742\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.116905\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.649 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.266\n", - "3D:\t0.084726\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.240 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.390 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.120\n", - "Ediff_predicted(1D) = -0.199 eV/atom\n", - "Ediff_predicted(2D) = -0.133 eV/atom\n", - "Ediff_predicted(3D) = -0.153 eV/atom\n", - "-----\n", - "65) Leave out BrRb: Ediff_ref = -0.164 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137783\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.116773\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.651 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.267\n", - "3D:\t0.084422\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.240 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.394 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.120\n", - "Ediff_predicted(1D) = -0.243 eV/atom\n", - "Ediff_predicted(2D) = -0.217 eV/atom\n", - "Ediff_predicted(3D) = -0.239 eV/atom\n", - "-----\n", - "66) Leave out ClRb: Ediff_ref = -0.161 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137807\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.116794\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.655 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.267\n", - "3D:\t0.084312\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.239 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.398 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.120\n", - "Ediff_predicted(1D) = -0.236 eV/atom\n", - "Ediff_predicted(2D) = -0.210 eV/atom\n", - "Ediff_predicted(3D) = -0.246 eV/atom\n", - "-----\n", - "67) Leave out FRb: Ediff_ref = -0.136 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137839\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.099667\t+ 0.114 |IP(B)-EA(B)|/r_p(A)^2 - 1.510 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.144\n", - "3D:\t0.075979\t+ 0.109 |IP(B)-EA(B)|/r_p(A)^2 - 1.784 |r_s(A)-r_p(B)|/exp(r_s(A)) - 5.974 |r_s(B)-r_p(B)|/(r_p(B)+r_d(A))^2 - 0.006\n", - "Ediff_predicted(1D) = -0.206 eV/atom\n", - "Ediff_predicted(2D) = -0.275 eV/atom\n", - "Ediff_predicted(3D) = -0.244 eV/atom\n", - "-----\n", - "68) Leave out IRb: Ediff_ref = -0.167 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137753\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.116758\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.644 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.267\n", - "3D:\t0.084594\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.240 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.390 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.120\n", - "Ediff_predicted(1D) = -0.250 eV/atom\n", - "Ediff_predicted(2D) = -0.224 eV/atom\n", - "Ediff_predicted(3D) = -0.224 eV/atom\n", - "-----\n", - "69) Leave out Si2: Ediff_ref = 0.279 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137896\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.332\n", - "2D:\t0.116916\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.668 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.266\n", - "3D:\t0.084460\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.241 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.400 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.117\n", - "Ediff_predicted(1D) = 0.340 eV/atom\n", - "Ediff_predicted(2D) = 0.290 eV/atom\n", - "Ediff_predicted(3D) = 0.351 eV/atom\n", - "-----\n", - "70) Leave out CSi: Ediff_ref = 0.669 eV/atom\n", - " RMSE Model\n", - "1D:\t0.136280\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.333\n", - "2D:\t0.116073\t+ 0.116 |IP(B)-EA(B)|/r_p(A)^2 - 6.732 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.265\n", - "3D:\t0.083995\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 0.273 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 0.630 |r_s(A)-r_p(B)|/r_s(A)^2 - 0.138\n", - "Ediff_predicted(1D) = 0.468 eV/atom\n", - "Ediff_predicted(2D) = 0.540 eV/atom\n", - "Ediff_predicted(3D) = 0.538 eV/atom\n", - "-----\n", - "71) Leave out Sn2: Ediff_ref = 0.017 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137738\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.331\n", - "2D:\t0.116824\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.671 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.265\n", - "3D:\t0.084230\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.242 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.397 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.116\n", - "Ediff_predicted(1D) = 0.102 eV/atom\n", - "Ediff_predicted(2D) = 0.060 eV/atom\n", - "Ediff_predicted(3D) = 0.108 eV/atom\n", - "-----\n", - "72) Leave out CSn: Ediff_ref = 0.454 eV/atom\n", - " RMSE Model\n", - "1D:\t0.135518\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.335\n", - "2D:\t0.098696\t+ 0.114 |IP(B)-EA(B)|/r_p(A)^2 - 1.499 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.144\n", - "3D:\t0.075498\t+ 0.109 |IP(B)-EA(B)|/r_p(A)^2 - 1.772 |r_s(A)-r_p(B)|/exp(r_s(A)) - 4.861 |r_s(B)-r_p(B)|/(r_s(B)+r_d(A))^2 - 0.014\n", - "Ediff_predicted(1D) = 0.215 eV/atom\n", - "Ediff_predicted(2D) = 0.266 eV/atom\n", - "Ediff_predicted(3D) = 0.319 eV/atom\n", - "-----\n", - "73) Leave out GeSn: Ediff_ref = 0.082 eV/atom\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - " RMSE Model\n", - "1D:\t0.138000\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.332\n", - "2D:\t0.099521\t+ 0.114 |IP(B)-EA(B)|/r_p(A)^2 - 1.520 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.138\n", - "3D:\t0.075882\t+ 0.109 |IP(B)-EA(B)|/r_p(A)^2 - 1.791 |r_s(A)-r_p(B)|/exp(r_s(A)) - 5.965 |r_s(B)-r_p(B)|/(r_p(B)+r_d(A))^2 - 0.001\n", - "Ediff_predicted(1D) = 0.117 eV/atom\n", - "Ediff_predicted(2D) = 0.230 eV/atom\n", - "Ediff_predicted(3D) = 0.196 eV/atom\n", - "-----\n", - "74) Leave out SiSn: Ediff_ref = 0.135 eV/atom\n", - " RMSE Model\n", - "1D:\t0.138049\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.333\n", - "2D:\t0.116895\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.684 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.265\n", - "3D:\t0.083711\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.242 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.426 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.112\n", - "Ediff_predicted(1D) = 0.123 eV/atom\n", - "Ediff_predicted(2D) = 0.158 eV/atom\n", - "Ediff_predicted(3D) = 0.261 eV/atom\n", - "-----\n", - "75) Leave out OSr: Ediff_ref = -0.220 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137775\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.331\n", - "2D:\t0.116846\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.752 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.265\n", - "3D:\t0.084496\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.245 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.407 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.117\n", - "Ediff_predicted(1D) = -0.140 eV/atom\n", - "Ediff_predicted(2D) = -0.260 eV/atom\n", - "Ediff_predicted(3D) = -0.289 eV/atom\n", - "-----\n", - "76) Leave out SSr: Ediff_ref = -0.368 eV/atom\n", - " RMSE Model\n", - "1D:\t0.136449\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.329\n", - "2D:\t0.099449\t+ 0.114 |IP(B)-EA(B)|/r_p(A)^2 - 1.471 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.143\n", - "3D:\t0.076349\t+ 0.109 |IP(B)-EA(B)|/r_p(A)^2 - 1.755 |r_s(A)-r_p(B)|/exp(r_s(A)) - 4.883 |r_s(B)-r_p(B)|/(r_s(B)+r_d(A))^2 - 0.013\n", - "Ediff_predicted(1D) = -0.178 eV/atom\n", - "Ediff_predicted(2D) = -0.217 eV/atom\n", - "Ediff_predicted(3D) = -0.282 eV/atom\n", - "-----\n", - "77) Leave out SeSr: Ediff_ref = -0.375 eV/atom\n", - " RMSE Model\n", - "1D:\t0.136468\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.329\n", - "2D:\t0.099160\t+ 0.114 |IP(B)-EA(B)|/r_p(A)^2 - 1.477 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.142\n", - "3D:\t0.076598\t+ 0.109 |IP(B)-EA(B)|/r_p(A)^2 - 1.758 |r_s(A)-r_p(B)|/exp(r_s(A)) - 5.918 |r_s(B)-r_p(B)|/(r_p(B)+r_d(A))^2 - 0.007\n", - "Ediff_predicted(1D) = -0.185 eV/atom\n", - "Ediff_predicted(2D) = -0.208 eV/atom\n", - "Ediff_predicted(3D) = -0.312 eV/atom\n", - "-----\n", - "78) Leave out SrTe: Ediff_ref = -0.379 eV/atom\n", - " RMSE Model\n", - "1D:\t0.136542\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.329\n", - "2D:\t0.098501\t+ 0.114 |IP(B)-EA(B)|/r_p(A)^2 - 1.491 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.139\n", - "3D:\t0.076443\t+ 0.108 |IP(B)-EA(B)|/r_p(A)^2 - 1.761 |r_s(A)-r_p(B)|/exp(r_s(A)) - 5.870 |r_s(B)-r_p(B)|/(r_p(B)+r_d(A))^2 - 0.007\n", - "Ediff_predicted(1D) = -0.194 eV/atom\n", - "Ediff_predicted(2D) = -0.183 eV/atom\n", - "Ediff_predicted(3D) = -0.302 eV/atom\n", - "-----\n", - "79) Leave out OZn: Ediff_ref = 0.102 eV/atom\n", - " RMSE Model\n", - "1D:\t0.135541\t- 0.220 (IP(A)+IP(B))/(r_s(A)+r_p(A))^2 - 0.421\n", - "2D:\t0.105326\t+ 0.121 |IP(B)-EA(B)|/r_p(A)^2 - 0.632 |r_s(A)-r_p(B)|/r_s(A)^2 - 0.181\n", - "3D:\t0.084351\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 0.706 |r_s(A)-r_p(B)|/r_s(A)^2 - 10.702 |r_s(B)-r_p(B)|/exp(r_p(B)+r_d(A)) - 0.080\n", - "Ediff_predicted(1D) = 0.412 eV/atom\n", - "Ediff_predicted(2D) = 0.145 eV/atom\n", - "Ediff_predicted(3D) = 0.161 eV/atom\n", - "-----\n", - "80) Leave out SZn: Ediff_ref = 0.276 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137564\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.115797\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.602 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.268\n", - "3D:\t0.084100\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.239 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.380 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.122\n", - "Ediff_predicted(1D) = 0.170 eV/atom\n", - "Ediff_predicted(2D) = 0.129 eV/atom\n", - "Ediff_predicted(3D) = 0.175 eV/atom\n", - "-----\n", - "81) Leave out SeZn: Ediff_ref = 0.263 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137497\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.115647\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.565 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.269\n", - "3D:\t0.084403\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.240 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.375 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.122\n", - "Ediff_predicted(1D) = 0.151 eV/atom\n", - "Ediff_predicted(2D) = 0.107 eV/atom\n", - "Ediff_predicted(3D) = 0.186 eV/atom\n", - "-----\n", - "82) Leave out TeZn: Ediff_ref = 0.245 eV/atom\n", - " RMSE Model\n", - "1D:\t0.137428\t- 0.055 (IP(A)+IP(B))/r_p(A)^2 - 0.334\n", - "2D:\t0.115402\t+ 0.117 |IP(B)-EA(B)|/r_p(A)^2 - 6.517 |r_s(A)-r_p(B)|/exp(r_p(A)+r_d(A)) - 0.270\n", - "3D:\t0.084615\t+ 0.112 |IP(B)-EA(B)|/r_p(A)^2 - 0.240 (r_p(B)+r_d(A))/exp(r_d(A)^2) - 1.374 |r_s(A)-r_p(B)|/exp(r_s(A)) - 0.122\n", - "Ediff_predicted(1D) = 0.126 eV/atom\n", - "Ediff_predicted(2D) = 0.074 eV/atom\n", - "Ediff_predicted(3D) = 0.190 eV/atom\n", - "-----\n" - ] - } - ], + "outputs": [], "source": [ "# Leave-one-out cross-validation\n", "n_compounds = len(P)\n", @@ -5449,380 +846,14 @@ }, { "cell_type": "code", - "execution_count": 25, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:57.612525Z", "start_time": "2020-06-08T14:45:57.559529Z" } }, - "outputs": [ - { - "data": { - "text/html": [ - "\n", - " <div class=\"bk-root\">\n", - " <a href=\"https://bokeh.pydata.org\" target=\"_blank\" class=\"bk-logo bk-logo-small bk-logo-notebook\"></a>\n", - " <span id=\"1001\">Loading BokehJS ...</span>\n", - " </div>" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "application/javascript": [ - "\n", - "(function(root) {\n", - " function now() {\n", - " return new Date();\n", - " }\n", - "\n", - " var force = true;\n", - "\n", - " if (typeof root._bokeh_onload_callbacks === \"undefined\" || force === true) {\n", - " root._bokeh_onload_callbacks = [];\n", - " root._bokeh_is_loading = undefined;\n", - " }\n", - "\n", - " var JS_MIME_TYPE = 'application/javascript';\n", - " var HTML_MIME_TYPE = 'text/html';\n", - " var EXEC_MIME_TYPE = 'application/vnd.bokehjs_exec.v0+json';\n", - " var CLASS_NAME = 'output_bokeh rendered_html';\n", - "\n", - " /**\n", - " * Render data to the DOM node\n", - " */\n", - " function render(props, node) {\n", - " var script = document.createElement(\"script\");\n", - " node.appendChild(script);\n", - " }\n", - "\n", - " /**\n", - " * Handle when an output is cleared or removed\n", - " */\n", - " function handleClearOutput(event, handle) {\n", - " var cell = handle.cell;\n", - "\n", - " var id = cell.output_area._bokeh_element_id;\n", - " var server_id = cell.output_area._bokeh_server_id;\n", - " // Clean up Bokeh references\n", - " if (id != null && id in Bokeh.index) {\n", - " Bokeh.index[id].model.document.clear();\n", - " delete Bokeh.index[id];\n", - " }\n", - "\n", - " if (server_id !== undefined) {\n", - " // Clean up Bokeh references\n", - " var cmd = \"from bokeh.io.state import curstate; print(curstate().uuid_to_server['\" + server_id + \"'].get_sessions()[0].document.roots[0]._id)\";\n", - " cell.notebook.kernel.execute(cmd, {\n", - " iopub: {\n", - " output: function(msg) {\n", - " var id = msg.content.text.trim();\n", - " if (id in Bokeh.index) {\n", - " Bokeh.index[id].model.document.clear();\n", - " delete Bokeh.index[id];\n", - " }\n", - " }\n", - " }\n", - " });\n", - " // Destroy server and session\n", - " var cmd = \"import bokeh.io.notebook as ion; ion.destroy_server('\" + server_id + \"')\";\n", - " cell.notebook.kernel.execute(cmd);\n", - " }\n", - " }\n", - "\n", - " /**\n", - " * Handle when a new output is added\n", - " */\n", - " function handleAddOutput(event, handle) {\n", - " var output_area = handle.output_area;\n", - " var output = handle.output;\n", - "\n", - " // limit handleAddOutput to display_data with EXEC_MIME_TYPE content only\n", - " if ((output.output_type != \"display_data\") || (!output.data.hasOwnProperty(EXEC_MIME_TYPE))) {\n", - " return\n", - " }\n", - "\n", - " var toinsert = output_area.element.find(\".\" + CLASS_NAME.split(' ')[0]);\n", - "\n", - " if (output.metadata[EXEC_MIME_TYPE][\"id\"] !== undefined) {\n", - " toinsert[toinsert.length - 1].firstChild.textContent = output.data[JS_MIME_TYPE];\n", - " // store reference to embed id on output_area\n", - " output_area._bokeh_element_id = output.metadata[EXEC_MIME_TYPE][\"id\"];\n", - " }\n", - " if (output.metadata[EXEC_MIME_TYPE][\"server_id\"] !== undefined) {\n", - " var bk_div = document.createElement(\"div\");\n", - " bk_div.innerHTML = output.data[HTML_MIME_TYPE];\n", - " var script_attrs = bk_div.children[0].attributes;\n", - " for (var i = 0; i < script_attrs.length; i++) {\n", - " toinsert[toinsert.length - 1].firstChild.setAttribute(script_attrs[i].name, script_attrs[i].value);\n", - " }\n", - " // store reference to server id on output_area\n", - " output_area._bokeh_server_id = output.metadata[EXEC_MIME_TYPE][\"server_id\"];\n", - " }\n", - " }\n", - "\n", - " function register_renderer(events, OutputArea) {\n", - "\n", - " function append_mime(data, metadata, element) {\n", - " // create a DOM node to render to\n", - " var toinsert = this.create_output_subarea(\n", - " metadata,\n", - " CLASS_NAME,\n", - " EXEC_MIME_TYPE\n", - " );\n", - " this.keyboard_manager.register_events(toinsert);\n", - " // Render to node\n", - " var props = {data: data, metadata: metadata[EXEC_MIME_TYPE]};\n", - " render(props, toinsert[toinsert.length - 1]);\n", - " element.append(toinsert);\n", - " return toinsert\n", - " }\n", - "\n", - " /* Handle when an output is cleared or removed */\n", - " events.on('clear_output.CodeCell', handleClearOutput);\n", - " events.on('delete.Cell', handleClearOutput);\n", - "\n", - " /* Handle when a new output is added */\n", - " events.on('output_added.OutputArea', handleAddOutput);\n", - "\n", - " /**\n", - " * Register the mime type and append_mime function with output_area\n", - " */\n", - " OutputArea.prototype.register_mime_type(EXEC_MIME_TYPE, append_mime, {\n", - " /* Is output safe? */\n", - " safe: true,\n", - " /* Index of renderer in `output_area.display_order` */\n", - " index: 0\n", - " });\n", - " }\n", - "\n", - " // register the mime type if in Jupyter Notebook environment and previously unregistered\n", - " if (root.Jupyter !== undefined) {\n", - " var events = require('base/js/events');\n", - " var OutputArea = require('notebook/js/outputarea').OutputArea;\n", - "\n", - " if (OutputArea.prototype.mime_types().indexOf(EXEC_MIME_TYPE) == -1) {\n", - " register_renderer(events, OutputArea);\n", - " }\n", - " }\n", - "\n", - " \n", - " if (typeof (root._bokeh_timeout) === \"undefined\" || force === true) {\n", - " root._bokeh_timeout = Date.now() + 5000;\n", - " root._bokeh_failed_load = false;\n", - " }\n", - "\n", - " var NB_LOAD_WARNING = {'data': {'text/html':\n", - " \"<div style='background-color: #fdd'>\\n\"+\n", - " \"<p>\\n\"+\n", - " \"BokehJS does not appear to have successfully loaded. If loading BokehJS from CDN, this \\n\"+\n", - " \"may be due to a slow or bad network connection. Possible fixes:\\n\"+\n", - " \"</p>\\n\"+\n", - " \"<ul>\\n\"+\n", - " \"<li>re-rerun `output_notebook()` to attempt to load from CDN again, or</li>\\n\"+\n", - " \"<li>use INLINE resources instead, as so:</li>\\n\"+\n", - " \"</ul>\\n\"+\n", - " \"<code>\\n\"+\n", - " \"from bokeh.resources import INLINE\\n\"+\n", - " \"output_notebook(resources=INLINE)\\n\"+\n", - " \"</code>\\n\"+\n", - " \"</div>\"}};\n", - "\n", - " function display_loaded() {\n", - " var el = document.getElementById(\"1001\");\n", - " if (el != null) {\n", - " el.textContent = \"BokehJS is loading...\";\n", - " }\n", - " if (root.Bokeh !== undefined) {\n", - " if (el != null) {\n", - " el.textContent = \"BokehJS \" + root.Bokeh.version + \" successfully loaded.\";\n", - " }\n", - " } else if (Date.now() < root._bokeh_timeout) {\n", - " setTimeout(display_loaded, 100)\n", - " }\n", - " }\n", - "\n", - "\n", - " function run_callbacks() {\n", - " try {\n", - " root._bokeh_onload_callbacks.forEach(function(callback) {\n", - " if (callback != null)\n", - " callback();\n", - " });\n", - " } finally {\n", - " delete root._bokeh_onload_callbacks\n", - " }\n", - " console.debug(\"Bokeh: all callbacks have finished\");\n", - " }\n", - "\n", - " function load_libs(css_urls, js_urls, callback) {\n", - " if (css_urls == null) css_urls = [];\n", - " if (js_urls == null) js_urls = [];\n", - "\n", - " root._bokeh_onload_callbacks.push(callback);\n", - " if (root._bokeh_is_loading > 0) {\n", - " console.debug(\"Bokeh: BokehJS is being loaded, scheduling callback at\", now());\n", - " return null;\n", - " }\n", - " if (js_urls == null || js_urls.length === 0) {\n", - " run_callbacks();\n", - " return null;\n", - " }\n", - " console.debug(\"Bokeh: BokehJS not loaded, scheduling load and callback at\", now());\n", - " root._bokeh_is_loading = css_urls.length + js_urls.length;\n", - "\n", - " function on_load() {\n", - " root._bokeh_is_loading--;\n", - " if (root._bokeh_is_loading === 0) {\n", - " console.debug(\"Bokeh: all BokehJS libraries/stylesheets loaded\");\n", - " run_callbacks()\n", - " }\n", - " }\n", - "\n", - " function on_error() {\n", - " console.error(\"failed to load \" + url);\n", - " }\n", - "\n", - " for (var i = 0; i < css_urls.length; i++) {\n", - " var url = css_urls[i];\n", - " const element = document.createElement(\"link\");\n", - " element.onload = on_load;\n", - " element.onerror = on_error;\n", - " element.rel = \"stylesheet\";\n", - " element.type = \"text/css\";\n", - " element.href = url;\n", - " console.debug(\"Bokeh: injecting link tag for BokehJS stylesheet: \", url);\n", - " document.body.appendChild(element);\n", - " }\n", - "\n", - " for (var i = 0; i < js_urls.length; i++) {\n", - " var url = js_urls[i];\n", - " var element = document.createElement('script');\n", - " element.onload = on_load;\n", - " element.onerror = on_error;\n", - " element.async = false;\n", - " element.src = url;\n", - " console.debug(\"Bokeh: injecting script tag for BokehJS library: \", url);\n", - " document.head.appendChild(element);\n", - " }\n", - " };var element = document.getElementById(\"1001\");\n", - " if (element == null) {\n", - " console.error(\"Bokeh: ERROR: autoload.js configured with elementid '1001' but no matching script tag was found. \")\n", - " return false;\n", - " }\n", - "\n", - " function inject_raw_css(css) {\n", - " const element = document.createElement(\"style\");\n", - " element.appendChild(document.createTextNode(css));\n", - " document.body.appendChild(element);\n", - " }\n", - "\n", - " var js_urls = [\"https://cdn.pydata.org/bokeh/release/bokeh-1.3.4.min.js\", \"https://cdn.pydata.org/bokeh/release/bokeh-widgets-1.3.4.min.js\", \"https://cdn.pydata.org/bokeh/release/bokeh-tables-1.3.4.min.js\", \"https://cdn.pydata.org/bokeh/release/bokeh-gl-1.3.4.min.js\"];\n", - " var css_urls = [];\n", - "\n", - " var inline_js = [\n", - " function(Bokeh) {\n", - " Bokeh.set_log_level(\"info\");\n", - " },\n", - " \n", - " function(Bokeh) {\n", - " \n", - " },\n", - " function(Bokeh) {} // ensure no trailing comma for IE\n", - " ];\n", - "\n", - " function run_inline_js() {\n", - " \n", - " if ((root.Bokeh !== undefined) || (force === true)) {\n", - " for (var i = 0; i < inline_js.length; i++) {\n", - " inline_js[i].call(root, root.Bokeh);\n", - " }if (force === true) {\n", - " display_loaded();\n", - " }} else if (Date.now() < root._bokeh_timeout) {\n", - " setTimeout(run_inline_js, 100);\n", - " } else if (!root._bokeh_failed_load) {\n", - " console.log(\"Bokeh: BokehJS failed to load within specified timeout.\");\n", - " root._bokeh_failed_load = true;\n", - " } else if (force !== true) {\n", - " var cell = $(document.getElementById(\"1001\")).parents('.cell').data().cell;\n", - " cell.output_area.append_execute_result(NB_LOAD_WARNING)\n", - " }\n", - "\n", - " }\n", - "\n", - " if (root._bokeh_is_loading === 0) {\n", - " console.debug(\"Bokeh: BokehJS loaded, going straight to plotting\");\n", - " run_inline_js();\n", - " } else {\n", - " load_libs(css_urls, js_urls, function() {\n", - " console.debug(\"Bokeh: BokehJS plotting callback run at\", now());\n", - " run_inline_js();\n", - " });\n", - " }\n", - "}(window));" - ], - "application/vnd.bokehjs_load.v0+json": "\n(function(root) {\n function now() {\n return new Date();\n }\n\n var force = true;\n\n if (typeof root._bokeh_onload_callbacks === \"undefined\" || force === true) {\n root._bokeh_onload_callbacks = [];\n root._bokeh_is_loading = undefined;\n }\n\n \n\n \n if (typeof (root._bokeh_timeout) === \"undefined\" || force === true) {\n root._bokeh_timeout = Date.now() + 5000;\n root._bokeh_failed_load = false;\n }\n\n var NB_LOAD_WARNING = {'data': {'text/html':\n \"<div style='background-color: #fdd'>\\n\"+\n \"<p>\\n\"+\n \"BokehJS does not appear to have successfully loaded. If loading BokehJS from CDN, this \\n\"+\n \"may be due to a slow or bad network connection. Possible fixes:\\n\"+\n \"</p>\\n\"+\n \"<ul>\\n\"+\n \"<li>re-rerun `output_notebook()` to attempt to load from CDN again, or</li>\\n\"+\n \"<li>use INLINE resources instead, as so:</li>\\n\"+\n \"</ul>\\n\"+\n \"<code>\\n\"+\n \"from bokeh.resources import INLINE\\n\"+\n \"output_notebook(resources=INLINE)\\n\"+\n \"</code>\\n\"+\n \"</div>\"}};\n\n function display_loaded() {\n var el = document.getElementById(\"1001\");\n if (el != null) {\n el.textContent = \"BokehJS is loading...\";\n }\n if (root.Bokeh !== undefined) {\n if (el != null) {\n el.textContent = \"BokehJS \" + root.Bokeh.version + \" successfully loaded.\";\n }\n } else if (Date.now() < root._bokeh_timeout) {\n setTimeout(display_loaded, 100)\n }\n }\n\n\n function run_callbacks() {\n try {\n root._bokeh_onload_callbacks.forEach(function(callback) {\n if (callback != null)\n callback();\n });\n } finally {\n delete root._bokeh_onload_callbacks\n }\n console.debug(\"Bokeh: all callbacks have finished\");\n }\n\n function load_libs(css_urls, js_urls, callback) {\n if (css_urls == null) css_urls = [];\n if (js_urls == null) js_urls = [];\n\n root._bokeh_onload_callbacks.push(callback);\n if (root._bokeh_is_loading > 0) {\n console.debug(\"Bokeh: BokehJS is being loaded, scheduling callback at\", now());\n return null;\n }\n if (js_urls == null || js_urls.length === 0) {\n run_callbacks();\n return null;\n }\n console.debug(\"Bokeh: BokehJS not loaded, scheduling load and callback at\", now());\n root._bokeh_is_loading = css_urls.length + js_urls.length;\n\n function on_load() {\n root._bokeh_is_loading--;\n if (root._bokeh_is_loading === 0) {\n console.debug(\"Bokeh: all BokehJS libraries/stylesheets loaded\");\n run_callbacks()\n }\n }\n\n function on_error() {\n console.error(\"failed to load \" + url);\n }\n\n for (var i = 0; i < css_urls.length; i++) {\n var url = css_urls[i];\n const element = document.createElement(\"link\");\n element.onload = on_load;\n element.onerror = on_error;\n element.rel = \"stylesheet\";\n element.type = \"text/css\";\n element.href = url;\n console.debug(\"Bokeh: injecting link tag for BokehJS stylesheet: \", url);\n document.body.appendChild(element);\n }\n\n for (var i = 0; i < js_urls.length; i++) {\n var url = js_urls[i];\n var element = document.createElement('script');\n element.onload = on_load;\n element.onerror = on_error;\n element.async = false;\n element.src = url;\n console.debug(\"Bokeh: injecting script tag for BokehJS library: \", url);\n document.head.appendChild(element);\n }\n };var element = document.getElementById(\"1001\");\n if (element == null) {\n console.error(\"Bokeh: ERROR: autoload.js configured with elementid '1001' but no matching script tag was found. \")\n return false;\n }\n\n function inject_raw_css(css) {\n const element = document.createElement(\"style\");\n element.appendChild(document.createTextNode(css));\n document.body.appendChild(element);\n }\n\n var js_urls = [\"https://cdn.pydata.org/bokeh/release/bokeh-1.3.4.min.js\", \"https://cdn.pydata.org/bokeh/release/bokeh-widgets-1.3.4.min.js\", \"https://cdn.pydata.org/bokeh/release/bokeh-tables-1.3.4.min.js\", \"https://cdn.pydata.org/bokeh/release/bokeh-gl-1.3.4.min.js\"];\n var css_urls = [];\n\n var inline_js = [\n function(Bokeh) {\n Bokeh.set_log_level(\"info\");\n },\n \n function(Bokeh) {\n \n },\n function(Bokeh) {} // ensure no trailing comma for IE\n ];\n\n function run_inline_js() {\n \n if ((root.Bokeh !== undefined) || (force === true)) {\n for (var i = 0; i < inline_js.length; i++) {\n inline_js[i].call(root, root.Bokeh);\n }if (force === true) {\n display_loaded();\n }} else if (Date.now() < root._bokeh_timeout) {\n setTimeout(run_inline_js, 100);\n } else if (!root._bokeh_failed_load) {\n console.log(\"Bokeh: BokehJS failed to load within specified timeout.\");\n root._bokeh_failed_load = true;\n } else if (force !== true) {\n var cell = $(document.getElementById(\"1001\")).parents('.cell').data().cell;\n cell.output_area.append_execute_result(NB_LOAD_WARNING)\n }\n\n }\n\n if (root._bokeh_is_loading === 0) {\n console.debug(\"Bokeh: BokehJS loaded, going straight to plotting\");\n run_inline_js();\n } else {\n load_libs(css_urls, js_urls, function() {\n console.debug(\"Bokeh: BokehJS plotting callback run at\", now());\n run_inline_js();\n });\n }\n}(window));" - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "\n", - "\n", - "\n", - "\n", - "\n", - "\n", - " <div class=\"bk-root\" id=\"055a2879-c6f7-486a-939b-c115c5d7a3c8\" data-root-id=\"1003\"></div>\n" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "application/javascript": [ - "(function(root) {\n", - " function embed_document(root) {\n", - " \n", - " var docs_json = {\"7737fd57-476f-4d92-a7e9-1090d8fb4c08\":{\"roots\":{\"references\":[{\"attributes\":{\"below\":[{\"id\":\"1012\",\"type\":\"LinearAxis\"}],\"center\":[{\"id\":\"1016\",\"type\":\"Grid\"},{\"id\":\"1021\",\"type\":\"Grid\"},{\"id\":\"1050\",\"type\":\"Legend\"}],\"left\":[{\"id\":\"1017\",\"type\":\"LinearAxis\"}],\"plot_height\":300,\"renderers\":[{\"id\":\"1033\",\"type\":\"GlyphRenderer\"},{\"id\":\"1039\",\"type\":\"GlyphRenderer\"},{\"id\":\"1056\",\"type\":\"GlyphRenderer\"},{\"id\":\"1074\",\"type\":\"GlyphRenderer\"}],\"title\":{\"id\":\"1042\",\"type\":\"Title\"},\"toolbar\":{\"id\":\"1025\",\"type\":\"Toolbar\"},\"x_range\":{\"id\":\"1004\",\"type\":\"DataRange1d\"},\"x_scale\":{\"id\":\"1008\",\"type\":\"LinearScale\"},\"y_range\":{\"id\":\"1006\",\"type\":\"DataRange1d\"},\"y_scale\":{\"id\":\"1010\",\"type\":\"LinearScale\"}},\"id\":\"1003\",\"subtype\":\"Figure\",\"type\":\"Plot\"},{\"attributes\":{},\"id\":\"1049\",\"type\":\"Selection\"},{\"attributes\":{\"items\":[{\"id\":\"1051\",\"type\":\"LegendItem\"},{\"id\":\"1069\",\"type\":\"LegendItem\"},{\"id\":\"1089\",\"type\":\"LegendItem\"}],\"location\":\"top_left\"},\"id\":\"1050\",\"type\":\"Legend\"},{\"attributes\":{\"overlay\":{\"id\":\"1047\",\"type\":\"BoxAnnotation\"}},\"id\":\"1022\",\"type\":\"BoxZoomTool\"},{\"attributes\":{\"label\":{\"value\":\"3D, RMSE = 0.105 eV/atom\"},\"renderers\":[{\"id\":\"1074\",\"type\":\"GlyphRenderer\"}]},\"id\":\"1089\",\"type\":\"LegendItem\"},{\"attributes\":{},\"id\":\"1023\",\"type\":\"PanTool\"},{\"attributes\":{\"label\":{\"value\":\"1D, RMSE = 0.190 eV/atom\"},\"renderers\":[{\"id\":\"1039\",\"type\":\"GlyphRenderer\"}]},\"id\":\"1051\",\"type\":\"LegendItem\"},{\"attributes\":{},\"id\":\"1024\",\"type\":\"ResetTool\"},{\"attributes\":{\"callback\":null,\"data\":{\"abs_error\":{\"__ndarray__\":\"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\",\"dtype\":\"float64\",\"shape\":[82]},\"data_point_labels\":[\"AgBr\",\"AgCl\",\"AgF\",\"AgI\",\"AlAs\",\"AlN\",\"AlP\",\"AlSb\",\"AsGa\",\"AsB\",\"BN\",\"BP\",\"BSb\",\"BaO\",\"BaS\",\"BaSe\",\"BaTe\",\"BeO\",\"BeS\",\"BeSe\",\"BeTe\",\"C2\",\"CaO\",\"CaS\",\"CaSe\",\"CaTe\",\"CdO\",\"CdS\",\"CdSe\",\"CdTe\",\"BrCs\",\"ClCs\",\"CsF\",\"CsI\",\"BrCu\",\"ClCu\",\"CuF\",\"CuI\",\"GaN\",\"GaP\",\"GaSb\",\"Ge2\",\"CGe\",\"GeSi\",\"AsIn\",\"InN\",\"InP\",\"InSb\",\"BrK\",\"ClK\",\"FK\",\"IK\",\"BrLi\",\"ClLi\",\"FLi\",\"ILi\",\"MgO\",\"MgS\",\"MgSe\",\"MgTe\",\"BrNa\",\"ClNa\",\"FNa\",\"INa\",\"BrRb\",\"ClRb\",\"FRb\",\"IRb\",\"Si2\",\"CSi\",\"Sn2\",\"CSn\",\"GeSn\",\"SiSn\",\"OSr\",\"SSr\",\"SeSr\",\"SrTe\",\"OZn\",\"SZn\",\"SeZn\",\"TeZn\"],\"x\":{\"__ndarray__\":\"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\",\"dtype\":\"float64\",\"shape\":[82]},\"y\":{\"__ndarray__\":\"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\",\"dtype\":\"float64\",\"shape\":[82]}},\"selected\":{\"id\":\"1088\",\"type\":\"Selection\"},\"selection_policy\":{\"id\":\"1087\",\"type\":\"UnionRenderers\"}},\"id\":\"1052\",\"type\":\"ColumnDataSource\"},{\"attributes\":{\"active_drag\":\"auto\",\"active_inspect\":\"auto\",\"active_multi\":null,\"active_scroll\":\"auto\",\"active_tap\":\"auto\",\"tools\":[{\"id\":\"1002\",\"type\":\"HoverTool\"},{\"id\":\"1022\",\"type\":\"BoxZoomTool\"},{\"id\":\"1023\",\"type\":\"PanTool\"},{\"id\":\"1024\",\"type\":\"ResetTool\"}]},\"id\":\"1025\",\"type\":\"Toolbar\"},{\"attributes\":{\"callback\":null,\"tooltips\":\"\\n <div>\\n <div>\\n <span style=\\\"font-size: 15px; font-weight: bold;\\\">@data_point_labels</span>\\n </div>\\n <div >\\n <span style=\\\"font-size: 10px;\\\">Abs. error = @abs_error eV/atom</span><br>\\n </div>\\n <div>\\n <span style=\\\"font-size: 10px;\\\">Location:</span>\\n <span style=\\\"font-size: 10px; color: #696;\\\">($x, $y)</span>\\n </div>\\n </div>\\n \"},\"id\":\"1002\",\"type\":\"HoverTool\"},{\"attributes\":{\"line_alpha\":0.1,\"line_color\":\"#1f77b4\",\"x\":{\"field\":\"x\"},\"y\":{\"field\":\"y\"}},\"id\":\"1032\",\"type\":\"Line\"},{\"attributes\":{},\"id\":\"1103\",\"type\":\"UnionRenderers\"},{\"attributes\":{},\"id\":\"1104\",\"type\":\"Selection\"},{\"attributes\":{\"fill_alpha\":{\"value\":0.1},\"fill_color\":{\"value\":\"#1f77b4\"},\"line_alpha\":{\"value\":0.1},\"line_color\":{\"value\":\"#1f77b4\"},\"size\":{\"units\":\"screen\",\"value\":8},\"x\":{\"field\":\"x\"},\"y\":{\"field\":\"y\"}},\"id\":\"1055\",\"type\":\"Circle\"},{\"attributes\":{\"data_source\":{\"id\":\"1030\",\"type\":\"ColumnDataSource\"},\"glyph\":{\"id\":\"1031\",\"type\":\"Line\"},\"hover_glyph\":null,\"muted_glyph\":null,\"nonselection_glyph\":{\"id\":\"1032\",\"type\":\"Line\"},\"selection_glyph\":null,\"view\":{\"id\":\"1034\",\"type\":\"CDSView\"}},\"id\":\"1033\",\"type\":\"GlyphRenderer\"},{\"attributes\":{\"data_source\":{\"id\":\"1052\",\"type\":\"ColumnDataSource\"},\"glyph\":{\"id\":\"1054\",\"type\":\"Circle\"},\"hover_glyph\":null,\"muted_glyph\":null,\"nonselection_glyph\":{\"id\":\"1055\",\"type\":\"Circle\"},\"selection_glyph\":null,\"view\":{\"id\":\"1057\",\"type\":\"CDSView\"}},\"id\":\"1056\",\"type\":\"GlyphRenderer\"},{\"attributes\":{\"source\":{\"id\":\"1030\",\"type\":\"ColumnDataSource\"}},\"id\":\"1034\",\"type\":\"CDSView\"},{\"attributes\":{\"line_color\":\"#1f77b4\",\"x\":{\"field\":\"x\"},\"y\":{\"field\":\"y\"}},\"id\":\"1031\",\"type\":\"Line\"},{\"attributes\":{\"callback\":null},\"id\":\"1004\",\"type\":\"DataRange1d\"},{\"attributes\":{\"callback\":null,\"data\":{\"abs_error\":{\"__ndarray__\":\"cPQY+dzrlT+4/ALKArqrP8176PPXHNg/HBy7iWaKsT8A3AXWSQC+P/2EHU/mDtQ/uNQ9ZVTbuz9sYsLyUUS1P9Ah0ytdncE/CIx9VdZ8yj8oFxpnoSTaP1BI+CfXEbg/2Ix2n4Ts3D9atn65mrqwP22AIhYgXcA/U9LlGLqSwj+YjU+Gl5/FPwDVmC7ZJ6k/ILgbU7Beoz+IEM4vjR6uPyS5J0W/xrI/3EOvFYZ57j+5ZSvcUL7FP9xzH+9LG80/sEytj2Dlyj+jMBIzFR7IP1C9oh4t/tM/4KX80PiLjz9w5KAV1ZGlP8yhkAkG7Lc/5jQ44XwVtj+kODoWrrW1P8hws3IWuLg/qCUwHrBmtj+sO5gh7fuyP3D+pqc5Pqs/AKBLg6AU2T8UHLU6icvDP873mxgCycQ/xDBOektKyT9g2Qzzk0elP2STvLurz7Y/B3f66AFO2T9YmMFIs0yhPyT+Gt02xro/sM88+WxvkT80Sld2sa7BP5hdRjslULE/oAT80RBbgD8AB4fvmiFhP6z2l7y7OaI/yAZziebAlD8UFaew9MOqP/DnQaIxsZ0/sA2qfMvDsT8AUC98FkW1P+vLcBqixNE/UJSvfcnnrT8AWfBor3qLP5DibxapCaw/CHy9auVOrz84DGax0YqmP/BCmyfcL44/IjgszvKmtT/GxeJ2szS0PxBdgU8sTbM/ev1+2vEHsj/AYoWd+kq1PyAaCbg26q4/1LUuCsO0yT/YmnqtXre1P860YLB/js4/MFdlYitBoj8A+zJg9aCJP+YGK1iLdrQ/z+gdPttqyD+9AmNGyUbIPyZOX+7Ltsc/tG0g8UDe0z/4ZW1E9f+6P7QTfxwPxbw//JSmWjt/vj8=\",\"dtype\":\"float64\",\"shape\":[82]},\"data_point_labels\":[\"AgBr\",\"AgCl\",\"AgF\",\"AgI\",\"AlAs\",\"AlN\",\"AlP\",\"AlSb\",\"AsGa\",\"AsB\",\"BN\",\"BP\",\"BSb\",\"BaO\",\"BaS\",\"BaSe\",\"BaTe\",\"BeO\",\"BeS\",\"BeSe\",\"BeTe\",\"C2\",\"CaO\",\"CaS\",\"CaSe\",\"CaTe\",\"CdO\",\"CdS\",\"CdSe\",\"CdTe\",\"BrCs\",\"ClCs\",\"CsF\",\"CsI\",\"BrCu\",\"ClCu\",\"CuF\",\"CuI\",\"GaN\",\"GaP\",\"GaSb\",\"Ge2\",\"CGe\",\"GeSi\",\"AsIn\",\"InN\",\"InP\",\"InSb\",\"BrK\",\"ClK\",\"FK\",\"IK\",\"BrLi\",\"ClLi\",\"FLi\",\"ILi\",\"MgO\",\"MgS\",\"MgSe\",\"MgTe\",\"BrNa\",\"ClNa\",\"FNa\",\"INa\",\"BrRb\",\"ClRb\",\"FRb\",\"IRb\",\"Si2\",\"CSi\",\"Sn2\",\"CSn\",\"GeSn\",\"SiSn\",\"OSr\",\"SSr\",\"SeSr\",\"SrTe\",\"OZn\",\"SZn\",\"SeZn\",\"TeZn\"],\"x\":{\"__ndarray__\":\"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\",\"dtype\":\"float64\",\"shape\":[82]},\"y\":{\"__ndarray__\":\"IBdOAm+qgb/g8gu28UGHP5r36A5bi8w/ODj2l+ksoL8AJGJFCpi4P/3k/+UYutg/SCuV/lIyvD+UnV2vOuSyPzDedIsrfsE/gXFv6oNP8T82LsDrhdv0P4UEaX3cz/E/NqO/mEmG8D8tW3fGrUTEv5N/TZbZkMi/rS2KgEhjyb9ociBFFW3Kv7DyIfwKkeQ//MhqJtb73T/vPdIHSenbP7cR8vCfS9k/Evqrpf/R+j+ONGdsw2i4vySMFLx1JMK/ULM6Mz5Jw79dz5Ulq73Ev6B6HZmNNs0/iNZAL2BSrT+QG78yHDilP9B4Pb3BmZU/cxoMJTT+zr9SHMUFYhnOv2S44cOdN8q/1BI47XT8z79UxM/2jQq0P8iADFt1Ybo/AKCK7bv91z+wjwt49pypPxkEUw0QWdE/PM+TpJpZwz9QkxnVu/G8P9kkn3yvjtI/+YhHNayg2j8LM1HhBQLTP3AH1AnpKp4/CmbIpy1/wT8w10IfcwSlP0ATzfOwXIU/SsDrEvJKxr/k47/BhcjEv6oEsN4AXry/2WD+uab5x7+KiruhCMS1v/x5h9WqP7G/gG3sKVlJhD8AUF+xqNC6v1hfRGJaOKc/YNekTi74nL/A6WOz2HGlv5DibxpzY66/Al9zZIoCyL8Og6ANlqjGv9ELf8cxxsC/ERxmO36Gyb/jYuHzaxLPv4iulI33Mc6/vX4Pvyxfyr+wWNFULAbQv0Sjbikhu9U/FiUXYOf23T/YmrqtHQ+6PzJL15YIf8s/mKuyhnkIvj+goInVXmK/P418ujq898G/MRdGP/69xr9D/XRKMKnHv9qxMNfu1ci/tG09eeZk2j8ETW08383FPyZ2JL7wS8M/grXMJZYcwD8=\",\"dtype\":\"float64\",\"shape\":[82]}},\"selected\":{\"id\":\"1068\",\"type\":\"Selection\"},\"selection_policy\":{\"id\":\"1067\",\"type\":\"UnionRenderers\"}},\"id\":\"1035\",\"type\":\"ColumnDataSource\"},{\"attributes\":{\"source\":{\"id\":\"1052\",\"type\":\"ColumnDataSource\"}},\"id\":\"1057\",\"type\":\"CDSView\"},{\"attributes\":{\"callback\":null},\"id\":\"1006\",\"type\":\"DataRange1d\"},{\"attributes\":{},\"id\":\"1067\",\"type\":\"UnionRenderers\"},{\"attributes\":{\"fill_color\":{\"value\":\"#d95f02\"},\"line_color\":{\"value\":\"#d95f02\"},\"size\":{\"units\":\"screen\",\"value\":8},\"x\":{\"field\":\"x\"},\"y\":{\"field\":\"y\"}},\"id\":\"1054\",\"type\":\"Circle\"},{\"attributes\":{},\"id\":\"1008\",\"type\":\"LinearScale\"},{\"attributes\":{\"fill_color\":{\"value\":\"#1b9e77\"},\"line_color\":{\"value\":\"#1b9e77\"},\"size\":{\"units\":\"screen\",\"value\":8},\"x\":{\"field\":\"x\"},\"y\":{\"field\":\"y\"}},\"id\":\"1037\",\"type\":\"Circle\"},{\"attributes\":{},\"id\":\"1068\",\"type\":\"Selection\"},{\"attributes\":{},\"id\":\"1010\",\"type\":\"LinearScale\"},{\"attributes\":{\"label\":{\"value\":\"2D, RMSE = 0.161 eV/atom\"},\"renderers\":[{\"id\":\"1056\",\"type\":\"GlyphRenderer\"}]},\"id\":\"1069\",\"type\":\"LegendItem\"},{\"attributes\":{\"fill_alpha\":{\"value\":0.1},\"fill_color\":{\"value\":\"#1f77b4\"},\"line_alpha\":{\"value\":0.1},\"line_color\":{\"value\":\"#1f77b4\"},\"size\":{\"units\":\"screen\",\"value\":8},\"x\":{\"field\":\"x\"},\"y\":{\"field\":\"y\"}},\"id\":\"1038\",\"type\":\"Circle\"},{\"attributes\":{\"axis_label\":\"E_diff_DFT\",\"formatter\":{\"id\":\"1044\",\"type\":\"BasicTickFormatter\"},\"ticker\":{\"id\":\"1013\",\"type\":\"BasicTicker\"}},\"id\":\"1012\",\"type\":\"LinearAxis\"},{\"attributes\":{\"data_source\":{\"id\":\"1035\",\"type\":\"ColumnDataSource\"},\"glyph\":{\"id\":\"1037\",\"type\":\"Circle\"},\"hover_glyph\":null,\"muted_glyph\":null,\"nonselection_glyph\":{\"id\":\"1038\",\"type\":\"Circle\"},\"selection_glyph\":null,\"view\":{\"id\":\"1040\",\"type\":\"CDSView\"}},\"id\":\"1039\",\"type\":\"GlyphRenderer\"},{\"attributes\":{\"callback\":null,\"data\":{\"abs_error\":{\"__ndarray__\":\"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\",\"dtype\":\"float64\",\"shape\":[82]},\"data_point_labels\":[\"AgBr\",\"AgCl\",\"AgF\",\"AgI\",\"AlAs\",\"AlN\",\"AlP\",\"AlSb\",\"AsGa\",\"AsB\",\"BN\",\"BP\",\"BSb\",\"BaO\",\"BaS\",\"BaSe\",\"BaTe\",\"BeO\",\"BeS\",\"BeSe\",\"BeTe\",\"C2\",\"CaO\",\"CaS\",\"CaSe\",\"CaTe\",\"CdO\",\"CdS\",\"CdSe\",\"CdTe\",\"BrCs\",\"ClCs\",\"CsF\",\"CsI\",\"BrCu\",\"ClCu\",\"CuF\",\"CuI\",\"GaN\",\"GaP\",\"GaSb\",\"Ge2\",\"CGe\",\"GeSi\",\"AsIn\",\"InN\",\"InP\",\"InSb\",\"BrK\",\"ClK\",\"FK\",\"IK\",\"BrLi\",\"ClLi\",\"FLi\",\"ILi\",\"MgO\",\"MgS\",\"MgSe\",\"MgTe\",\"BrNa\",\"ClNa\",\"FNa\",\"INa\",\"BrRb\",\"ClRb\",\"FRb\",\"IRb\",\"Si2\",\"CSi\",\"Sn2\",\"CSn\",\"GeSn\",\"SiSn\",\"OSr\",\"SSr\",\"SeSr\",\"SrTe\",\"OZn\",\"SZn\",\"SeZn\",\"TeZn\"],\"x\":{\"__ndarray__\":\"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\",\"dtype\":\"float64\",\"shape\":[82]},\"y\":{\"__ndarray__\":\"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\",\"dtype\":\"float64\",\"shape\":[82]}},\"selected\":{\"id\":\"1104\",\"type\":\"Selection\"},\"selection_policy\":{\"id\":\"1103\",\"type\":\"UnionRenderers\"}},\"id\":\"1070\",\"type\":\"ColumnDataSource\"},{\"attributes\":{},\"id\":\"1013\",\"type\":\"BasicTicker\"},{\"attributes\":{\"source\":{\"id\":\"1035\",\"type\":\"ColumnDataSource\"}},\"id\":\"1040\",\"type\":\"CDSView\"},{\"attributes\":{\"ticker\":{\"id\":\"1013\",\"type\":\"BasicTicker\"}},\"id\":\"1016\",\"type\":\"Grid\"},{\"attributes\":{\"text\":\"\"},\"id\":\"1042\",\"type\":\"Title\"},{\"attributes\":{\"fill_color\":{\"value\":\"#7570b3\"},\"line_color\":{\"value\":\"#7570b3\"},\"size\":{\"units\":\"screen\",\"value\":8},\"x\":{\"field\":\"x\"},\"y\":{\"field\":\"y\"}},\"id\":\"1072\",\"type\":\"Circle\"},{\"attributes\":{\"axis_label\":\"E_diff_predicted\",\"formatter\":{\"id\":\"1046\",\"type\":\"BasicTickFormatter\"},\"ticker\":{\"id\":\"1018\",\"type\":\"BasicTicker\"}},\"id\":\"1017\",\"type\":\"LinearAxis\"},{\"attributes\":{},\"id\":\"1044\",\"type\":\"BasicTickFormatter\"},{\"attributes\":{\"fill_alpha\":{\"value\":0.1},\"fill_color\":{\"value\":\"#1f77b4\"},\"line_alpha\":{\"value\":0.1},\"line_color\":{\"value\":\"#1f77b4\"},\"size\":{\"units\":\"screen\",\"value\":8},\"x\":{\"field\":\"x\"},\"y\":{\"field\":\"y\"}},\"id\":\"1073\",\"type\":\"Circle\"},{\"attributes\":{\"data_source\":{\"id\":\"1070\",\"type\":\"ColumnDataSource\"},\"glyph\":{\"id\":\"1072\",\"type\":\"Circle\"},\"hover_glyph\":null,\"muted_glyph\":null,\"nonselection_glyph\":{\"id\":\"1073\",\"type\":\"Circle\"},\"selection_glyph\":null,\"view\":{\"id\":\"1075\",\"type\":\"CDSView\"}},\"id\":\"1074\",\"type\":\"GlyphRenderer\"},{\"attributes\":{},\"id\":\"1018\",\"type\":\"BasicTicker\"},{\"attributes\":{},\"id\":\"1046\",\"type\":\"BasicTickFormatter\"},{\"attributes\":{\"dimension\":1,\"ticker\":{\"id\":\"1018\",\"type\":\"BasicTicker\"}},\"id\":\"1021\",\"type\":\"Grid\"},{\"attributes\":{\"source\":{\"id\":\"1070\",\"type\":\"ColumnDataSource\"}},\"id\":\"1075\",\"type\":\"CDSView\"},{\"attributes\":{\"bottom_units\":\"screen\",\"fill_alpha\":{\"value\":0.5},\"fill_color\":{\"value\":\"lightgrey\"},\"left_units\":\"screen\",\"level\":\"overlay\",\"line_alpha\":{\"value\":1.0},\"line_color\":{\"value\":\"black\"},\"line_dash\":[4,4],\"line_width\":{\"value\":2},\"render_mode\":\"css\",\"right_units\":\"screen\",\"top_units\":\"screen\"},\"id\":\"1047\",\"type\":\"BoxAnnotation\"},{\"attributes\":{},\"id\":\"1087\",\"type\":\"UnionRenderers\"},{\"attributes\":{},\"id\":\"1048\",\"type\":\"UnionRenderers\"},{\"attributes\":{\"callback\":null,\"data\":{\"x\":[-0.47773903874565654,2.628603639133644],\"y\":[-0.47773903874565654,2.628603639133644]},\"selected\":{\"id\":\"1049\",\"type\":\"Selection\"},\"selection_policy\":{\"id\":\"1048\",\"type\":\"UnionRenderers\"}},\"id\":\"1030\",\"type\":\"ColumnDataSource\"},{\"attributes\":{},\"id\":\"1088\",\"type\":\"Selection\"}],\"root_ids\":[\"1003\"]},\"title\":\"Bokeh Application\",\"version\":\"1.3.4\"}};\n", - " var render_items = [{\"docid\":\"7737fd57-476f-4d92-a7e9-1090d8fb4c08\",\"roots\":{\"1003\":\"055a2879-c6f7-486a-939b-c115c5d7a3c8\"}}];\n", - " root.Bokeh.embed.embed_items_notebook(docs_json, render_items);\n", - "\n", - " }\n", - " if (root.Bokeh !== undefined) {\n", - " embed_document(root);\n", - " } else {\n", - " var attempts = 0;\n", - " var timer = setInterval(function(root) {\n", - " if (root.Bokeh !== undefined) {\n", - " embed_document(root);\n", - " clearInterval(timer);\n", - " }\n", - " attempts++;\n", - " if (attempts > 100) {\n", - " console.log(\"Bokeh: ERROR: Unable to run BokehJS code because BokehJS library is missing\");\n", - " clearInterval(timer);\n", - " }\n", - " }, 10, root)\n", - " }\n", - "})(window);" - ], - "application/vnd.bokehjs_exec.v0+json": "" - }, - "metadata": { - "application/vnd.bokehjs_exec.v0+json": { - "id": "1003" - } - }, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "#Plot Prediction errors\n", "prediction_errors = np.linalg.norm(P-P_predict, axis=1)/np.sqrt(n_compounds)\n", @@ -5837,7 +868,7 @@ }, { "cell_type": "code", - "execution_count": 26, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:57.657127Z", @@ -5845,582 +876,7 @@ }, "scrolled": true }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Descriptor selection frequency\n", - "-----------------\n", - "1D:\n", - " Features Frequency\n", - "0 ((IP(A)+IP(B))/r_p(A)^2,) 75\n", - "1 ((IP(A)+IP(B))/(r_s(A)+r_p(A))^2,) 3\n", - "2 ((IP(B)+EA(A))/r_p(A)^2,) 2\n", - "3 (|IP(B)-EA(B)|/exp(r_p(A)^2),) 1\n", - "4 (IP(B)/exp(r_p(A)^2),) 1\n", - "-----------------\n", - "2D:\n", - " Features Frequency\n", - "0 (|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/exp(r... 60\n", - "1 (|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/exp(r... 17\n", - "2 (|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/r_s(A... 3\n", - "3 ((IP(A)+IP(B))/r_p(A)^2, (r_s(B)+r_d(A))/exp(r... 1\n", - "4 (|IP(B)-EA(B)|/exp(r_p(A)^2), r_d(A)/exp(r_d(A... 1\n", - "-----------------\n", - "3D:\n", - " Features Frequency\n", - "0 (|IP(B)-EA(B)|/r_p(A)^2, (r_p(B)+r_d(A))/exp(r... 54\n", - "1 (|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/exp(r... 11\n", - "2 (|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/exp(r... 6\n", - "3 (|IP(B)-EA(B)|/r_p(A)^2, |r_s(B)-r_p(B)|/exp(r... 5\n", - "4 (|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/r_s(A... 2\n", - "5 (|IP(B)-EA(B)|/exp(r_p(A)^2), |r_s(A)-r_p(B)|/... 1\n", - "6 (|IP(B)-EA(B)|/exp(r_p(A)^2), |r_s(B)-r_p(B)|/... 1\n", - "7 (|IP(B)-EA(B)|/r_p(A)^2, |r_s(B)-r_p(B)|/exp(r... 1\n", - "8 (|IP(B)-EA(B)|/r_p(A)^2, (r_p(B)+r_d(A))/exp(r... 1\n" - ] - }, - { - "data": { - "text/html": [ - "<div>\n", - "<style scoped>\n", - " .dataframe tbody tr th:only-of-type {\n", - " vertical-align: middle;\n", - " }\n", - "\n", - " .dataframe tbody tr th {\n", - " vertical-align: top;\n", - " }\n", - "\n", - " .dataframe thead th {\n", - " text-align: right;\n", - " }\n", - "</style>\n", - "<table border=\"1\" class=\"dataframe\">\n", - " <thead>\n", - " <tr style=\"text-align: right;\">\n", - " <th></th>\n", - " <th></th>\n", - " <th>P_ref[eV]</th>\n", - " <th>P_pred[eV]</th>\n", - " <th>abs. error [eV]</th>\n", - " <th>Selected features</th>\n", - " </tr>\n", - " </thead>\n", - " <tbody>\n", - " <tr>\n", - " <th rowspan=\"3\" valign=\"top\">C2</th>\n", - " <th>1D</th>\n", - " <td>2.628604</td>\n", - " <td>1.676269</td>\n", - " <td>0.952334</td>\n", - " <td>(IP(B)/exp(r_p(A)^2),)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>2D</th>\n", - " <td>2.628604</td>\n", - " <td>1.731698</td>\n", - " <td>0.896906</td>\n", - " <td>(|IP(B)-EA(B)|/exp(r_p(A)^2), r_d(A)/exp(r_d(A...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>3D</th>\n", - " <td>2.628604</td>\n", - " <td>2.066737</td>\n", - " <td>0.561866</td>\n", - " <td>(|IP(B)-EA(B)|/exp(r_p(A)^2), |r_s(B)-r_p(B)|/...</td>\n", - " </tr>\n", - " <tr>\n", - " <th rowspan=\"2\" valign=\"top\">BSb</th>\n", - " <th>1D</th>\n", - " <td>0.580849</td>\n", - " <td>1.032785</td>\n", - " <td>0.451936</td>\n", - " <td>((IP(A)+IP(B))/r_p(A)^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>2D</th>\n", - " <td>0.580849</td>\n", - " <td>1.020137</td>\n", - " <td>0.439288</td>\n", - " <td>((IP(A)+IP(B))/r_p(A)^2, (r_s(B)+r_d(A))/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BN</th>\n", - " <th>1D</th>\n", - " <td>1.712080</td>\n", - " <td>1.303595</td>\n", - " <td>0.408486</td>\n", - " <td>((IP(A)+IP(B))/(r_s(A)+r_p(A))^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CGe</th>\n", - " <th>1D</th>\n", - " <td>0.811443</td>\n", - " <td>0.416057</td>\n", - " <td>0.395386</td>\n", - " <td>((IP(A)+IP(B))/r_p(A)^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CuF</th>\n", - " <th>1D</th>\n", - " <td>-0.017022</td>\n", - " <td>0.374862</td>\n", - " <td>0.391884</td>\n", - " <td>((IP(B)+EA(A))/r_p(A)^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AgF</th>\n", - " <th>1D</th>\n", - " <td>-0.153758</td>\n", - " <td>0.223003</td>\n", - " <td>0.376760</td>\n", - " <td>((IP(B)+EA(A))/r_p(A)^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>MgO</th>\n", - " <th>2D</th>\n", - " <td>-0.232275</td>\n", - " <td>0.135412</td>\n", - " <td>0.367686</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AlN</th>\n", - " <th>1D</th>\n", - " <td>0.072949</td>\n", - " <td>0.386358</td>\n", - " <td>0.313409</td>\n", - " <td>(|IP(B)-EA(B)|/exp(r_p(A)^2),)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CdO</th>\n", - " <th>1D</th>\n", - " <td>-0.084161</td>\n", - " <td>0.228227</td>\n", - " <td>0.312389</td>\n", - " <td>((IP(A)+IP(B))/(r_s(A)+r_p(A))^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>OZn</th>\n", - " <th>1D</th>\n", - " <td>0.101968</td>\n", - " <td>0.412408</td>\n", - " <td>0.310440</td>\n", - " <td>((IP(A)+IP(B))/(r_s(A)+r_p(A))^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CGe</th>\n", - " <th>2D</th>\n", - " <td>0.811443</td>\n", - " <td>0.524250</td>\n", - " <td>0.287193</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>MgO</th>\n", - " <th>1D</th>\n", - " <td>-0.232275</td>\n", - " <td>0.045352</td>\n", - " <td>0.277627</td>\n", - " <td>((IP(A)+IP(B))/r_p(A)^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>FLi</th>\n", - " <th>2D</th>\n", - " <td>-0.059488</td>\n", - " <td>0.179284</td>\n", - " <td>0.238773</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CSn</th>\n", - " <th>1D</th>\n", - " <td>0.453538</td>\n", - " <td>0.214814</td>\n", - " <td>0.238724</td>\n", - " <td>((IP(A)+IP(B))/r_p(A)^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CGe</th>\n", - " <th>3D</th>\n", - " <td>0.811443</td>\n", - " <td>0.577123</td>\n", - " <td>0.234320</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CaS</th>\n", - " <th>1D</th>\n", - " <td>-0.369133</td>\n", - " <td>-0.141738</td>\n", - " <td>0.227396</td>\n", - " <td>((IP(A)+IP(B))/r_p(A)^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CaO</th>\n", - " <th>2D</th>\n", - " <td>-0.265219</td>\n", - " <td>-0.477739</td>\n", - " <td>0.212520</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CaSe</th>\n", - " <th>1D</th>\n", - " <td>-0.360798</td>\n", - " <td>-0.150673</td>\n", - " <td>0.210125</td>\n", - " <td>((IP(A)+IP(B))/r_p(A)^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>MgO</th>\n", - " <th>3D</th>\n", - " <td>-0.232275</td>\n", - " <td>-0.022994</td>\n", - " <td>0.209281</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, |r_s(B)-r_p(B)|/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AsB</th>\n", - " <th>1D</th>\n", - " <td>0.874978</td>\n", - " <td>1.081913</td>\n", - " <td>0.206935</td>\n", - " <td>((IP(A)+IP(B))/r_p(A)^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CaTe</th>\n", - " <th>2D</th>\n", - " <td>-0.350456</td>\n", - " <td>-0.146018</td>\n", - " <td>0.204438</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CSi</th>\n", - " <th>1D</th>\n", - " <td>0.669024</td>\n", - " <td>0.468195</td>\n", - " <td>0.200829</td>\n", - " <td>((IP(A)+IP(B))/r_p(A)^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AlN</th>\n", - " <th>3D</th>\n", - " <td>0.072949</td>\n", - " <td>0.271436</td>\n", - " <td>0.198487</td>\n", - " <td>(|IP(B)-EA(B)|/exp(r_p(A)^2), |r_s(A)-r_p(B)|/...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>GaP</th>\n", - " <th>1D</th>\n", - " <td>0.348752</td>\n", - " <td>0.151172</td>\n", - " <td>0.197580</td>\n", - " <td>((IP(A)+IP(B))/r_p(A)^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SrTe</th>\n", - " <th>2D</th>\n", - " <td>-0.379295</td>\n", - " <td>-0.183340</td>\n", - " <td>0.195955</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SSr</th>\n", - " <th>1D</th>\n", - " <td>-0.368434</td>\n", - " <td>-0.177673</td>\n", - " <td>0.190761</td>\n", - " <td>((IP(A)+IP(B))/r_p(A)^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SeSr</th>\n", - " <th>1D</th>\n", - " <td>-0.374511</td>\n", - " <td>-0.184851</td>\n", - " <td>0.189660</td>\n", - " <td>((IP(A)+IP(B))/r_p(A)^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>...</th>\n", - " <th>...</th>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " <td>...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AsB</th>\n", - " <th>2D</th>\n", - " <td>0.874978</td>\n", - " <td>0.896316</td>\n", - " <td>0.021338</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>IK</th>\n", - " <th>1D</th>\n", - " <td>-0.167039</td>\n", - " <td>-0.187306</td>\n", - " <td>0.020267</td>\n", - " <td>((IP(A)+IP(B))/r_p(A)^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>ClK</th>\n", - " <th>3D</th>\n", - " <td>-0.164461</td>\n", - " <td>-0.184098</td>\n", - " <td>0.019637</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, (r_p(B)+r_d(A))/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>InP</th>\n", - " <th>3D</th>\n", - " <td>0.179193</td>\n", - " <td>0.198705</td>\n", - " <td>0.019512</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, (r_p(B)+r_d(A))/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>ILi</th>\n", - " <th>2D</th>\n", - " <td>-0.021661</td>\n", - " <td>-0.041075</td>\n", - " <td>0.019414</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BrK</th>\n", - " <th>3D</th>\n", - " <td>-0.166176</td>\n", - " <td>-0.184529</td>\n", - " <td>0.018354</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, (r_p(B)+r_d(A))/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>INa</th>\n", - " <th>2D</th>\n", - " <td>-0.114838</td>\n", - " <td>-0.133174</td>\n", - " <td>0.018336</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BP</th>\n", - " <th>3D</th>\n", - " <td>1.019225</td>\n", - " <td>1.037372</td>\n", - " <td>0.018147</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, (r_p(B)+r_d(A))/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CaS</th>\n", - " <th>3D</th>\n", - " <td>-0.369133</td>\n", - " <td>-0.386639</td>\n", - " <td>0.017506</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>GaP</th>\n", - " <th>3D</th>\n", - " <td>0.348752</td>\n", - " <td>0.366098</td>\n", - " <td>0.017346</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, |r_s(B)-r_p(B)|/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>InN</th>\n", - " <th>1D</th>\n", - " <td>0.153720</td>\n", - " <td>0.136694</td>\n", - " <td>0.017027</td>\n", - " <td>((IP(A)+IP(B))/r_p(A)^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CdS</th>\n", - " <th>3D</th>\n", - " <td>0.072673</td>\n", - " <td>0.055838</td>\n", - " <td>0.016835</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, (r_p(B)+r_d(A))/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>GeSi</th>\n", - " <th>2D</th>\n", - " <td>0.263210</td>\n", - " <td>0.279477</td>\n", - " <td>0.016267</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CdS</th>\n", - " <th>1D</th>\n", - " <td>0.072673</td>\n", - " <td>0.057269</td>\n", - " <td>0.015404</td>\n", - " <td>((IP(A)+IP(B))/r_p(A)^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CdSe</th>\n", - " <th>3D</th>\n", - " <td>0.083572</td>\n", - " <td>0.068561</td>\n", - " <td>0.015011</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, (r_p(B)+r_d(A))/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>FNa</th>\n", - " <th>1D</th>\n", - " <td>-0.145788</td>\n", - " <td>-0.131048</td>\n", - " <td>0.014740</td>\n", - " <td>((IP(A)+IP(B))/r_p(A)^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BrNa</th>\n", - " <th>2D</th>\n", - " <td>-0.126429</td>\n", - " <td>-0.112226</td>\n", - " <td>0.014203</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>MgSe</th>\n", - " <th>1D</th>\n", - " <td>-0.055302</td>\n", - " <td>-0.041884</td>\n", - " <td>0.013418</td>\n", - " <td>((IP(A)+IP(B))/r_p(A)^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>GaSb</th>\n", - " <th>3D</th>\n", - " <td>0.154625</td>\n", - " <td>0.167960</td>\n", - " <td>0.013334</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, (r_p(B)+r_d(A))/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>SiSn</th>\n", - " <th>1D</th>\n", - " <td>0.135109</td>\n", - " <td>0.122595</td>\n", - " <td>0.012514</td>\n", - " <td>((IP(A)+IP(B))/r_p(A)^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>Si2</th>\n", - " <th>2D</th>\n", - " <td>0.279166</td>\n", - " <td>0.290125</td>\n", - " <td>0.010959</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>IK</th>\n", - " <th>3D</th>\n", - " <td>-0.167039</td>\n", - " <td>-0.176707</td>\n", - " <td>0.009668</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, (r_p(B)+r_d(A))/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>BrK</th>\n", - " <th>1D</th>\n", - " <td>-0.166176</td>\n", - " <td>-0.174162</td>\n", - " <td>0.007986</td>\n", - " <td>((IP(A)+IP(B))/r_p(A)^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>InSb</th>\n", - " <th>2D</th>\n", - " <td>0.078060</td>\n", - " <td>0.070525</td>\n", - " <td>0.007535</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>FK</th>\n", - " <th>2D</th>\n", - " <td>-0.146406</td>\n", - " <td>-0.140027</td>\n", - " <td>0.006379</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, |r_s(A)-r_p(B)|/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>CdTe</th>\n", - " <th>3D</th>\n", - " <td>0.114540</td>\n", - " <td>0.109154</td>\n", - " <td>0.005386</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, (r_p(B)+r_d(A))/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AgI</th>\n", - " <th>3D</th>\n", - " <td>0.036925</td>\n", - " <td>0.032959</td>\n", - " <td>0.003967</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, (r_p(B)+r_d(A))/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>AlSb</th>\n", - " <th>3D</th>\n", - " <td>0.156869</td>\n", - " <td>0.152981</td>\n", - " <td>0.003888</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, |r_s(B)-r_p(B)|/exp(r...</td>\n", - " </tr>\n", - " <tr>\n", - " <th>ClK</th>\n", - " <th>1D</th>\n", - " <td>-0.164461</td>\n", - " <td>-0.162369</td>\n", - " <td>0.002091</td>\n", - " <td>((IP(A)+IP(B))/r_p(A)^2,)</td>\n", - " </tr>\n", - " <tr>\n", - " <th>FK</th>\n", - " <th>3D</th>\n", - " <td>-0.146406</td>\n", - " <td>-0.146812</td>\n", - " <td>0.000406</td>\n", - " <td>(|IP(B)-EA(B)|/r_p(A)^2, (r_p(B)+r_d(A))/exp(r...</td>\n", - " </tr>\n", - " </tbody>\n", - "</table>\n", - "<p>246 rows × 4 columns</p>\n", - "</div>" - ], - "text/plain": [ - " P_ref[eV] P_pred[eV] abs. error [eV] Selected features\n", - "C2 1D 2.628604 1.676269 0.952334 (IP(B)/exp(r_p(A)^2),)\n", - " 2D 2.628604 1.731698 0.896906 (|IP(B)-EA(B)|/exp(r_p(A)^2), r_d(A)/exp(r_d(A...\n", - " 3D 2.628604 2.066737 0.561866 (|IP(B)-EA(B)|/exp(r_p(A)^2), |r_s(B)-r_p(B)|/...\n", - "BSb 1D 0.580849 1.032785 0.451936 ((IP(A)+IP(B))/r_p(A)^2,)\n", - " 2D 0.580849 1.020137 0.439288 ((IP(A)+IP(B))/r_p(A)^2, (r_s(B)+r_d(A))/exp(r...\n", - "... ... ... ... ...\n", - "CdTe 3D 0.114540 0.109154 0.005386 (|IP(B)-EA(B)|/r_p(A)^2, (r_p(B)+r_d(A))/exp(r...\n", - "AgI 3D 0.036925 0.032959 0.003967 (|IP(B)-EA(B)|/r_p(A)^2, (r_p(B)+r_d(A))/exp(r...\n", - "AlSb 3D 0.156869 0.152981 0.003888 (|IP(B)-EA(B)|/r_p(A)^2, |r_s(B)-r_p(B)|/exp(r...\n", - "ClK 1D -0.164461 -0.162369 0.002091 ((IP(A)+IP(B))/r_p(A)^2,)\n", - "FK 3D -0.146406 -0.146812 0.000406 (|IP(B)-EA(B)|/r_p(A)^2, (r_p(B)+r_d(A))/exp(r...\n", - "\n", - "[246 rows x 4 columns]" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "# Print descriptor selection frequency\n", "print(\"Descriptor selection frequency\")\n", @@ -6492,23 +948,14 @@ }, { "cell_type": "code", - "execution_count": 27, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:45:57.673353Z", "start_time": "2020-06-08T14:45:57.659087Z" } }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "No allowed operations selected.\n", - "Number of total features generated: 10\n" - ] - } - ], + "outputs": [], "source": [ "selected_feature_list = ['IP', 'EA', 'r_s', 'r_p','r_d']\n", "allowed_operations = []\n", @@ -6520,7 +967,7 @@ }, { "cell_type": "code", - "execution_count": 28, + "execution_count": null, "metadata": { "ExecuteTime": { "end_time": "2020-06-08T14:46:18.319989Z", @@ -6528,115 +975,7 @@ }, "scrolled": true }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - " 0 Ediff_ref: -0.030, Ediff_pred: -0.031, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - " 1 Ediff_ref: -0.043, Ediff_pred: -0.018, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - " 2 Ediff_ref: -0.154, Ediff_pred: -0.063, hyperparameters: {'lambda': 0.178, 'gamma':0.056}\n", - " 3 Ediff_ref: 0.037, Ediff_pred: 0.012, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - " 4 Ediff_ref: 0.213, Ediff_pred: 0.184, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - " 5 Ediff_ref: 0.073, Ediff_pred: 0.369, hyperparameters: {'lambda': 0.178, 'gamma':0.056}\n", - " 6 Ediff_ref: 0.219, Ediff_pred: 0.215, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - " 7 Ediff_ref: 0.157, Ediff_pred: 0.127, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - " 8 Ediff_ref: 0.274, Ediff_pred: 0.245, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - " 9 Ediff_ref: 0.875, Ediff_pred: 0.803, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "10 Ediff_ref: 1.712, Ediff_pred: 0.836, hyperparameters: {'lambda': 0.032, 'gamma':0.010}\n", - "11 Ediff_ref: 1.019, Ediff_pred: 0.914, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "12 Ediff_ref: 0.581, Ediff_pred: 0.660, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "13 Ediff_ref: -0.093, Ediff_pred: -0.252, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "14 Ediff_ref: -0.320, Ediff_pred: -0.355, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "15 Ediff_ref: -0.343, Ediff_pred: -0.356, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "16 Ediff_ref: -0.375, Ediff_pred: -0.322, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "17 Ediff_ref: 0.692, Ediff_pred: 0.122, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "18 Ediff_ref: 0.506, Ediff_pred: 0.526, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "19 Ediff_ref: 0.495, Ediff_pred: 0.495, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "20 Ediff_ref: 0.469, Ediff_pred: 0.447, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "21 Ediff_ref: 2.629, Ediff_pred: 1.411, hyperparameters: {'lambda': 0.032, 'gamma':0.010}\n", - "22 Ediff_ref: -0.265, Ediff_pred: -0.117, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "23 Ediff_ref: -0.369, Ediff_pred: -0.329, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "24 Ediff_ref: -0.361, Ediff_pred: -0.354, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "25 Ediff_ref: -0.350, Ediff_pred: -0.323, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "26 Ediff_ref: -0.084, Ediff_pred: 0.190, hyperparameters: {'lambda': 0.178, 'gamma':0.010}\n", - "27 Ediff_ref: 0.073, Ediff_pred: 0.131, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "28 Ediff_ref: 0.084, Ediff_pred: 0.126, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "29 Ediff_ref: 0.115, Ediff_pred: 0.137, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "30 Ediff_ref: -0.156, Ediff_pred: -0.137, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "31 Ediff_ref: -0.150, Ediff_pred: -0.104, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "32 Ediff_ref: -0.108, Ediff_pred: -0.104, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "33 Ediff_ref: -0.162, Ediff_pred: -0.152, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "34 Ediff_ref: 0.152, Ediff_pred: 0.175, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "35 Ediff_ref: 0.156, Ediff_pred: 0.170, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "36 Ediff_ref: -0.017, Ediff_pred: -0.118, hyperparameters: {'lambda': 0.178, 'gamma':0.056}\n", - "37 Ediff_ref: 0.205, Ediff_pred: 0.214, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "38 Ediff_ref: 0.433, Ediff_pred: 0.208, hyperparameters: {'lambda': 0.006, 'gamma':0.056}\n", - "39 Ediff_ref: 0.349, Ediff_pred: 0.263, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "40 Ediff_ref: 0.155, Ediff_pred: 0.196, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "41 Ediff_ref: 0.201, Ediff_pred: 0.202, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "42 Ediff_ref: 0.811, Ediff_pred: 0.719, hyperparameters: {'lambda': 0.006, 'gamma':0.056}\n", - "43 Ediff_ref: 0.263, Ediff_pred: 0.261, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "44 Ediff_ref: 0.134, Ediff_pred: 0.170, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "45 Ediff_ref: 0.154, Ediff_pred: 0.262, hyperparameters: {'lambda': 0.006, 'gamma':0.010}\n", - "46 Ediff_ref: 0.179, Ediff_pred: 0.197, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "47 Ediff_ref: 0.078, Ediff_pred: 0.119, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "48 Ediff_ref: -0.166, Ediff_pred: -0.180, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "49 Ediff_ref: -0.164, Ediff_pred: -0.173, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "50 Ediff_ref: -0.146, Ediff_pred: -0.124, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "51 Ediff_ref: -0.167, Ediff_pred: -0.147, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "52 Ediff_ref: -0.033, Ediff_pred: -0.043, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "53 Ediff_ref: -0.038, Ediff_pred: -0.059, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "54 Ediff_ref: -0.059, Ediff_pred: -0.110, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "55 Ediff_ref: -0.022, Ediff_pred: -0.052, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "56 Ediff_ref: -0.232, Ediff_pred: 0.151, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "57 Ediff_ref: -0.087, Ediff_pred: -0.068, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "58 Ediff_ref: -0.055, Ediff_pred: -0.064, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "59 Ediff_ref: -0.005, Ediff_pred: -0.053, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "60 Ediff_ref: -0.126, Ediff_pred: -0.110, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "61 Ediff_ref: -0.133, Ediff_pred: -0.129, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "62 Ediff_ref: -0.146, Ediff_pred: -0.104, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "63 Ediff_ref: -0.115, Ediff_pred: -0.082, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "64 Ediff_ref: -0.164, Ediff_pred: -0.195, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "65 Ediff_ref: -0.161, Ediff_pred: -0.175, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "66 Ediff_ref: -0.136, Ediff_pred: -0.138, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "67 Ediff_ref: -0.167, Ediff_pred: -0.207, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "68 Ediff_ref: 0.279, Ediff_pred: 0.316, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "69 Ediff_ref: 0.669, Ediff_pred: 0.961, hyperparameters: {'lambda': 0.001, 'gamma':0.056}\n", - "70 Ediff_ref: 0.017, Ediff_pred: 0.031, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "71 Ediff_ref: 0.454, Ediff_pred: 0.393, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "72 Ediff_ref: 0.082, Ediff_pred: 0.075, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "73 Ediff_ref: 0.135, Ediff_pred: 0.112, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "74 Ediff_ref: -0.220, Ediff_pred: -0.239, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n", - "75 Ediff_ref: -0.368, Ediff_pred: -0.376, hyperparameters: {'lambda': 0.032, 'gamma':0.056}\n" - ] - }, - { - "ename": "KeyboardInterrupt", - "evalue": "", - "output_type": "error", - "traceback": [ - "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", - "\u001b[0;31mKeyboardInterrupt\u001b[0m Traceback (most recent call last)", - "\u001b[0;32m<ipython-input-28-20caff02eedb>\u001b[0m in \u001b[0;36m<module>\u001b[0;34m\u001b[0m\n\u001b[1;32m 5\u001b[0m \u001b[0mloo\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mLeaveOneOut\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 6\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mindices_train\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mindex_test\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mloo\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msplit\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mP\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m----> 7\u001b[0;31m \u001b[0mkr\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mfit\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mD\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0mindices_train\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mP\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0mindices_train\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 8\u001b[0m print(\"%2i Ediff_ref: %.3f, Ediff_pred: %.3f, hyperparameters: {'lambda': %.3f, 'gamma':%.3f}\" \n\u001b[1;32m 9\u001b[0m % (index_test[0], P[index_test], kr.predict(D[index_test]), \n", - "\u001b[0;32m~/anaconda3/envs/analytics/lib/python3.7/site-packages/sklearn/model_selection/_search.py\u001b[0m in \u001b[0;36mfit\u001b[0;34m(self, X, y, groups, **fit_params)\u001b[0m\n\u001b[1;32m 686\u001b[0m \u001b[0;32mreturn\u001b[0m \u001b[0mresults\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 687\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 688\u001b[0;31m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_run_search\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mevaluate_candidates\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 689\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 690\u001b[0m \u001b[0;31m# For multi-metric evaluation, store the best_index_, best_params_ and\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", - "\u001b[0;32m~/anaconda3/envs/analytics/lib/python3.7/site-packages/sklearn/model_selection/_search.py\u001b[0m in \u001b[0;36m_run_search\u001b[0;34m(self, evaluate_candidates)\u001b[0m\n\u001b[1;32m 1147\u001b[0m \u001b[0;32mdef\u001b[0m \u001b[0m_run_search\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mevaluate_candidates\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 1148\u001b[0m \u001b[0;34m\"\"\"Search all candidates in param_grid\"\"\"\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m-> 1149\u001b[0;31m \u001b[0mevaluate_candidates\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mParameterGrid\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mparam_grid\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 1150\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 1151\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n", - "\u001b[0;32m~/anaconda3/envs/analytics/lib/python3.7/site-packages/sklearn/model_selection/_search.py\u001b[0m in \u001b[0;36mevaluate_candidates\u001b[0;34m(candidate_params)\u001b[0m\n\u001b[1;32m 665\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mparameters\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m(\u001b[0m\u001b[0mtrain\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mtest\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 666\u001b[0m in product(candidate_params,\n\u001b[0;32m--> 667\u001b[0;31m cv.split(X, y, groups)))\n\u001b[0m\u001b[1;32m 668\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 669\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0mlen\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mout\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;34m<\u001b[0m \u001b[0;36m1\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", - "\u001b[0;32m~/anaconda3/envs/analytics/lib/python3.7/site-packages/joblib/parallel.py\u001b[0m in \u001b[0;36m__call__\u001b[0;34m(self, iterable)\u001b[0m\n\u001b[1;32m 922\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_iterating\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_original_iterator\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0;32mnot\u001b[0m \u001b[0;32mNone\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 923\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 924\u001b[0;31m \u001b[0;32mwhile\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdispatch_one_batch\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0miterator\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 925\u001b[0m \u001b[0;32mpass\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 926\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n", - "\u001b[0;32m~/anaconda3/envs/analytics/lib/python3.7/site-packages/joblib/parallel.py\u001b[0m in \u001b[0;36mdispatch_one_batch\u001b[0;34m(self, iterator)\u001b[0m\n\u001b[1;32m 757\u001b[0m \u001b[0;32mreturn\u001b[0m \u001b[0;32mFalse\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 758\u001b[0m \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 759\u001b[0;31m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_dispatch\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mtasks\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 760\u001b[0m \u001b[0;32mreturn\u001b[0m \u001b[0;32mTrue\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 761\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n", - "\u001b[0;32m~/anaconda3/envs/analytics/lib/python3.7/site-packages/joblib/parallel.py\u001b[0m in \u001b[0;36m_dispatch\u001b[0;34m(self, batch)\u001b[0m\n\u001b[1;32m 714\u001b[0m \u001b[0;32mwith\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_lock\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 715\u001b[0m \u001b[0mjob_idx\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mlen\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_jobs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 716\u001b[0;31m \u001b[0mjob\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_backend\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mapply_async\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mbatch\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcallback\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mcb\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 717\u001b[0m \u001b[0;31m# A job can complete so quickly than its callback is\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 718\u001b[0m \u001b[0;31m# called before we get here, causing self._jobs to\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", - "\u001b[0;32m~/anaconda3/envs/analytics/lib/python3.7/site-packages/joblib/_parallel_backends.py\u001b[0m in \u001b[0;36mapply_async\u001b[0;34m(self, func, callback)\u001b[0m\n\u001b[1;32m 180\u001b[0m \u001b[0;32mdef\u001b[0m \u001b[0mapply_async\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mfunc\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcallback\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;32mNone\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 181\u001b[0m \u001b[0;34m\"\"\"Schedule a func to be run\"\"\"\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 182\u001b[0;31m \u001b[0mresult\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mImmediateResult\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mfunc\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 183\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0mcallback\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 184\u001b[0m \u001b[0mcallback\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mresult\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", - "\u001b[0;32m~/anaconda3/envs/analytics/lib/python3.7/site-packages/joblib/_parallel_backends.py\u001b[0m in \u001b[0;36m__init__\u001b[0;34m(self, batch)\u001b[0m\n\u001b[1;32m 547\u001b[0m \u001b[0;31m# Don't delay the application, to avoid keeping the input\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 548\u001b[0m \u001b[0;31m# arguments in memory\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 549\u001b[0;31m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mresults\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mbatch\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 550\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 551\u001b[0m \u001b[0;32mdef\u001b[0m \u001b[0mget\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", - "\u001b[0;32m~/anaconda3/envs/analytics/lib/python3.7/site-packages/joblib/parallel.py\u001b[0m in \u001b[0;36m__call__\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 223\u001b[0m \u001b[0;32mwith\u001b[0m \u001b[0mparallel_backend\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_backend\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mn_jobs\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_n_jobs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 224\u001b[0m return [func(*args, **kwargs)\n\u001b[0;32m--> 225\u001b[0;31m for func, args, kwargs in self.items]\n\u001b[0m\u001b[1;32m 226\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 227\u001b[0m \u001b[0;32mdef\u001b[0m \u001b[0m__len__\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", - "\u001b[0;32m~/anaconda3/envs/analytics/lib/python3.7/site-packages/joblib/parallel.py\u001b[0m in \u001b[0;36m<listcomp>\u001b[0;34m(.0)\u001b[0m\n\u001b[1;32m 223\u001b[0m \u001b[0;32mwith\u001b[0m \u001b[0mparallel_backend\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_backend\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mn_jobs\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_n_jobs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 224\u001b[0m return [func(*args, **kwargs)\n\u001b[0;32m--> 225\u001b[0;31m for func, args, kwargs in self.items]\n\u001b[0m\u001b[1;32m 226\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 227\u001b[0m \u001b[0;32mdef\u001b[0m \u001b[0m__len__\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", - "\u001b[0;32m~/anaconda3/envs/analytics/lib/python3.7/site-packages/sklearn/model_selection/_validation.py\u001b[0m in \u001b[0;36m_fit_and_score\u001b[0;34m(estimator, X, y, scorer, train, test, verbose, parameters, fit_params, return_train_score, return_parameters, return_n_test_samples, return_times, return_estimator, error_score)\u001b[0m\n\u001b[1;32m 514\u001b[0m \u001b[0mestimator\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mfit\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mX_train\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mfit_params\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 515\u001b[0m \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 516\u001b[0;31m \u001b[0mestimator\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mfit\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mX_train\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0my_train\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mfit_params\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 517\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 518\u001b[0m \u001b[0;32mexcept\u001b[0m \u001b[0mException\u001b[0m \u001b[0;32mas\u001b[0m \u001b[0me\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", - "\u001b[0;32m~/anaconda3/envs/analytics/lib/python3.7/site-packages/sklearn/kernel_ridge.py\u001b[0m in \u001b[0;36mfit\u001b[0;34m(self, X, y, sample_weight)\u001b[0m\n\u001b[1;32m 166\u001b[0m self.dual_coef_ = _solve_cholesky_kernel(K, y, alpha,\n\u001b[1;32m 167\u001b[0m \u001b[0msample_weight\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 168\u001b[0;31m copy)\n\u001b[0m\u001b[1;32m 169\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0mravel\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 170\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdual_coef_\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdual_coef_\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mravel\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", - "\u001b[0;32m~/anaconda3/envs/analytics/lib/python3.7/site-packages/sklearn/linear_model/ridge.py\u001b[0m in \u001b[0;36m_solve_cholesky_kernel\u001b[0;34m(K, y, alpha, sample_weight, copy)\u001b[0m\n\u001b[1;32m 185\u001b[0m \u001b[0;31m# is raised\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 186\u001b[0m dual_coef = linalg.solve(K, y, sym_pos=True,\n\u001b[0;32m--> 187\u001b[0;31m overwrite_a=False)\n\u001b[0m\u001b[1;32m 188\u001b[0m \u001b[0;32mexcept\u001b[0m \u001b[0mnp\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mlinalg\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mLinAlgError\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 189\u001b[0m warnings.warn(\"Singular matrix in solving dual problem. Using \"\n", - "\u001b[0;32m~/anaconda3/envs/analytics/lib/python3.7/site-packages/scipy/linalg/basic.py\u001b[0m in \u001b[0;36msolve\u001b[0;34m(a, b, sym_pos, lower, overwrite_a, overwrite_b, debug, check_finite, assume_a, transposed)\u001b[0m\n\u001b[1;32m 247\u001b[0m lu, x, info = posv(a1, b1, lower=lower,\n\u001b[1;32m 248\u001b[0m \u001b[0moverwrite_a\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0moverwrite_a\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 249\u001b[0;31m overwrite_b=overwrite_b)\n\u001b[0m\u001b[1;32m 250\u001b[0m \u001b[0m_solve_check\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mn\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0minfo\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 251\u001b[0m \u001b[0mrcond\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0minfo\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mpocon\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mlu\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0manorm\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", - "\u001b[0;31mKeyboardInterrupt\u001b[0m: " - ] - } - ], + "outputs": [], "source": [ "kr = GridSearchCV(KernelRidge(kernel='rbf'), cv=5,\n", " param_grid={\"alpha\": np.logspace(-3, 0, 5),\n", diff --git a/compressed_sensing/visualizer.py b/compressed_sensing/visualizer.py index 26cbe0bff5d784f3cae196c345b8b8f128337c43..43a4cb9866792e5811b6bf91c6c1e9d3e697569a 100644 --- a/compressed_sensing/visualizer.py +++ b/compressed_sensing/visualizer.py @@ -17,14 +17,23 @@ class Visualizer: self.font_size = 12 self.cross_size = 15 self.line_width = 1 - self.font_families = ['Helvetica', + self.font_families = ['Source Sans Pro', + 'Helvetica', 'Open Sans', - 'Montserrat', - 'Source Sans Pro', 'Times New Roman', - 'Arial'] - self.bg_color = 'rgba(229,236,246, 0.7)' - self.zb_color = "rgb(235, 130, 115)" + 'Arial', + 'Verdana', + 'Courier New', + 'Comic Sans MS', + ] + self.line_styles = ["dash", + "solid", + "dot", + "longdash", + "dashdot", + "longdashdot"] + self.bg_color = 'rgba(229,236,246, 0.5)' + self.zb_color = "#EB8273" self.rs_color = "rgb(138, 147, 248)" self.total_features = sisso.n_nonzero_coefs self.features = [] @@ -100,7 +109,7 @@ class Visualizer: go.Scatter( x=self.line_x, y=self.line_y, - line=dict(color='Grey', width=1), + line=dict(color='Grey', width=1, dash=self.line_styles[0]), name='Classification line', ) ) @@ -196,26 +205,31 @@ class Visualizer: indent=False, layout=widgets.Layout(width='50px'), ) - self.widg_markersize = widgets.Text( + self.widg_markersize = widgets.BoundedIntText( placeholder=str(self.marker_size), description='Marker size', value=str(self.marker_size) ) - self.widg_crosssize = widgets.Text( + self.widg_crosssize = widgets.BoundedIntText( placeholder=str(self.cross_size), description='Cross size', value=str(self.cross_size) ) - self.widg_fontsize = widgets.Text( + self.widg_fontsize = widgets.BoundedIntText( placeholder=str(self.font_size), description='Font size', value=str(self.font_size) ) - self.widg_linewidth = widgets.Text( + self.widg_linewidth = widgets.BoundedIntText( placeholder=str(self.line_width), description='Line width', value=str(self.line_width) ) + self.widg_linestyle = widgets.Dropdown( + options=self.line_styles, + description='Line style', + value=self.line_styles[0], + ) self.widg_fontfamily = widgets.Dropdown( options=self.font_families, description='Font family', @@ -245,8 +259,8 @@ class Visualizer: description='Symbol', value=str(self.marker_symbol) ) - self.widg_update_button = widgets.Button( - description='Update', + self.widg_updatecolor_button = widgets.Button( + description='Update colors', layout=widgets.Layout(width='150px') ) self.widg_reset_button = widgets.Button( @@ -279,7 +293,18 @@ class Visualizer: value='Tick the box next to the cross symbols in order to choose which windows visualizes the next ' 'structure selected in the map above.' ) - + self.widg_colordescription = widgets.Label( + value='In the boxes below, the colors used in the plot. Colors can be written as a text string, i.e. red, ' + 'green,..., or in a rgb/a, hex format. ' + ) + self.widg_colordescription2 = widgets.Label( + value="After modifying a specific field, click on the 'Update colors' button to display the changes in " + "the plot." + ) + self.widg_printdescription = widgets.Label( + value="Click 'Print' to export the plot in the desired format. The resolution of the image can be increased" + " by increasing the 'Scale' value." + ) file1 = open("./assets/compressed_sensing/cross.png", "rb") image1 = file1.read() self.widg_img1 = widgets.Image( @@ -297,20 +322,22 @@ class Visualizer: height=30, ) - def update_markers(self): - with self.fig.batch_update(): - self.scatter_RS.marker.size = self.RS_sizes - self.scatter_ZB.marker.size = self.ZB_sizes - self.scatter_RS.marker.symbol = self.RS_symbols - self.scatter_ZB.marker.symbol = self.ZB_symbols - def f_x(self, x): + # Gives the classifications line if self.current_features[0] == self.current_features[1]: return x else: return -x * self.coefficients[self.current_features[0]] / self.coefficients[self.current_features[1]] - \ self.intercept / self.coefficients[self.current_features[1]] + def update_markers(self): + # Markers size and symbol are updated simultaneously + with self.fig.batch_update(): + self.scatter_RS.marker.size = self.RS_sizes + self.scatter_ZB.marker.size = self.ZB_sizes + self.scatter_RS.marker.symbol = self.RS_symbols + self.scatter_ZB.marker.symbol = self.ZB_symbols + def set_markers_size(self, feature='Default size'): # Defines the size of the markers based on the input feature. # In case of default feature all markers have the same size. @@ -467,13 +494,8 @@ class Visualizer: self.set_markers_size(feature=self.widg_featmarker.value) self.update_markers() - def update_button_clicked(self, button): - - self.marker_size = int(self.widg_markersize.value) - self.cross_size = int(self.widg_crosssize.value) + def updatecolor_button_clicked(self, button): - self.set_markers_size(feature=self.widg_featmarker.value) - self.update_markers() try: self.scatter_RS.update(marker=dict(color=self.widg_rscolor.value)) except: @@ -483,20 +505,42 @@ class Visualizer: except: pass try: - self.scatter_line.update(line=dict(width=int(self.widg_linewidth.value))), + self.fig.update_layout(plot_bgcolor=self.widg_bgcolor.value) except: pass - try: - self.fig.update_layout( - plot_bgcolor=self.widg_bgcolor.value, - font=dict( - size=int(self.widg_fontsize.value), - family=self.widg_fontfamily.value - ) - ) - except: - pass + def handle_fontfamily_change(self, change): + + self.fig.update_layout( + font=dict(family=change.new) + ) + + def handle_fontsize_change(self, change): + + self.fig.update_layout( + font=dict(size=change.new) + ) + + def handle_markersize_change(self, change): + + self.marker_size = int(change.new) + self.set_markers_size(feature=self.widg_featmarker.value) + self.update_markers() + + def handle_crossize_change(self, change): + + self.cross_size = int(change.new) + self.set_markers_size(feature=self.widg_featmarker.value) + self.update_markers() + + def handle_linewidth_change(self, change): + + self.line_width = change.new + self.scatter_line.update(line=dict(width=int(self.widg_linewidth.value))), + + def handle_linestyle_change(self, change): + + self.scatter_line.update(line=dict(dash=change.new)) def bgtoggle_button_clicked(self, button): @@ -650,12 +694,18 @@ class Visualizer: self.widg_checkbox_r.observe(self.handle_checkbox_r, names='value') self.widg_display_button_l.on_click(self.display_button_l_clicked) self.widg_display_button_r.on_click(self.display_button_r_clicked) - self.widg_update_button.on_click(self.update_button_clicked) + self.widg_updatecolor_button.on_click(self.updatecolor_button_clicked) self.widg_reset_button.on_click(self.reset_button_clicked) self.widg_print_button.on_click(self.print_button_clicked) self.widg_bgtoggle_button.on_click(self.bgtoggle_button_clicked) + self.widg_linestyle.observe(self.handle_linestyle_change, names='value') self.scatter_RS.on_click(self.update_point_RS) self.scatter_ZB.on_click(self.update_point_ZB) + self.widg_markersize.observe(self.handle_markersize_change, names='value') + self.widg_crosssize.observe(self.handle_crossize_change, names='value') + self.widg_linewidth.observe(self.handle_linewidth_change, names='value') + self.widg_fontfamily.observe(self.handle_fontfamily_change, names='value') + self.widg_fontsize.observe(self.handle_fontsize_change, names='value') output_l = widgets.Output() output_r = widgets.Output() @@ -670,7 +720,7 @@ class Visualizer: box_print = widgets.HBox([self.widg_plot_name, self.widg_plot_format, self.widg_scale, self.widg_print_button]) box_features = widgets.HBox([self.widg_featx, self.widg_featy, self.widg_featmarker]) - container = widgets.VBox([box_print, box_features, self.fig, + container = widgets.VBox([self.widg_printdescription, box_print, box_features, self.fig, self.widg_description, widgets.HBox([ widgets.VBox( @@ -689,11 +739,12 @@ class Visualizer: def plot_appearance(self): box = widgets.VBox([widgets.HBox([self.widg_markersize, self.widg_crosssize]), - self.widg_linewidth, + widgets.HBox([self.widg_linewidth, self.widg_linestyle]), widgets.HBox([self.widg_fontsize, self.widg_fontfamily]), + self.widg_colordescription, self.widg_colordescription2, widgets.HBox([self.widg_rscolor, self.widg_zbcolor]), widgets.HBox([self.widg_bgtoggle_button, self.widg_bgcolor]), - widgets.HBox([self.widg_update_button, self.widg_reset_button])]) + widgets.HBox([self.widg_updatecolor_button, self.widg_reset_button])]) display(box)