diff --git a/tetradymite_PRM2020.ipynb b/tetradymite_PRM2020.ipynb
index e50ed8410da647973dabe8c5aa5da7d7331e7dfe..1d0bca330c36ebeffb2b7912d09a6e9a3784ad2d 100644
--- a/tetradymite_PRM2020.ipynb
+++ b/tetradymite_PRM2020.ipynb
@@ -76,45 +76,15 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2021-11-11T17:39:58.531306Z",
-     "start_time": "2021-11-11T17:39:58.519331Z"
+     "end_time": "2022-01-26T17:19:14.608522Z",
+     "start_time": "2022-01-26T17:19:14.598216Z"
     },
     "init_cell": true
    },
-   "outputs": [
-    {
-     "data": {
-      "text/html": [
-       "<script>\n",
-       "    code_show=true; \n",
-       "    function code_toggle() {\n",
-       "        if (code_show)\n",
-       "        {\n",
-       "            $('div.input').hide();\n",
-       "        } \n",
-       "        else \n",
-       "        {\n",
-       "            $('div.input').show();\n",
-       "        }\n",
-       "        code_show = !code_show\n",
-       "    } \n",
-       "    $( document ).ready(code_toggle);\n",
-       "    window.runCells(\"startup\");\n",
-       "</script>\n",
-       "The Python code for this notebook is by default hidden for easier reading.\n",
-       "To toggle on/off the code, click <a href=\"javascript:code_toggle()\">here</a>.\n"
-      ],
-      "text/plain": [
-       "<IPython.core.display.HTML object>"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    }
-   ],
+   "outputs": [],
    "source": [
     "%%HTML\n",
     "<script>\n",
@@ -139,11 +109,11 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2021-11-11T17:40:00.687030Z",
-     "start_time": "2021-11-11T17:39:58.532534Z"
+     "end_time": "2022-01-26T17:19:14.655139Z",
+     "start_time": "2022-01-26T17:19:14.610695Z"
     },
     "init_cell": true
    },
@@ -181,11 +151,11 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2021-11-11T17:40:00.712924Z",
-     "start_time": "2021-11-11T17:40:00.689177Z"
+     "end_time": "2022-01-26T17:19:14.656814Z",
+     "start_time": "2022-01-26T17:19:14.600Z"
     },
     "init_cell": true
    },
@@ -206,59 +176,58 @@
    },
    "outputs": [],
    "source": [
-    "# This piece of code is not run at initialization. \n",
     "# It can create the molecular structures which are visualized.\n",
     "\n",
-    "path_structure = './data/tetradymite_PRM2020/structures/'\n",
-    "try:\n",
-    "    os.mkdir(path_structure)\n",
-    "except OSError:\n",
-    "    !rm ./data/tetradymite_PRM2020/structures/*\n",
-    "compounds=df_train.index.to_list()\n",
-    "scale_factor = 10**10\n",
-    "alist = []\n",
-    "for compound in compounds:\n",
-    "    for entry in range (1581):\n",
-    "        labels = query[entry].section_run[0].section_system[-1].atom_labels\n",
-    "        if (len(labels)>5):\n",
-    "            continue\n",
+    "# path_structure = './data/tetradymite_PRM2020/structures/'\n",
+    "# try:\n",
+    "#     os.mkdir(path_structure)\n",
+    "# except OSError:\n",
+    "#     !rm ./data/tetradymite_PRM2020/structures/*\n",
+    "# compounds=df_train.index.to_list()\n",
+    "# scale_factor = 10**10\n",
+    "# alist = []\n",
+    "# for compound in compounds:\n",
+    "#     for entry in range (1581):\n",
+    "#         labels = query[entry].section_run[0].section_system[-1].atom_labels\n",
+    "#         if (len(labels)>5):\n",
+    "#             continue\n",
     "        \n",
-    "        labels_1 = str(labels[0])+'_'+str(labels[1])+'_'+str(labels[3])+'_'+str(labels[4])+'_'+str(labels[2])\n",
-    "        labels_2 = str(labels[0])+'_'+str(labels[1])+'_'+str(labels[4])+'_'+str(labels[3])+'_'+str(labels[2])\n",
-    "        labels_3 = str(labels[1])+'_'+str(labels[0])+'_'+str(labels[3])+'_'+str(labels[4])+'_'+str(labels[2])\n",
-    "        labels_4 = str(labels[1])+'_'+str(labels[0])+'_'+str(labels[4])+'_'+str(labels[3])+'_'+str(labels[2])\n",
-    "\n",
-    "        if compound in list([labels_1, labels_2, labels_3, labels_4]):\n",
-    "\n",
-    "            n_atoms = len (labels)\n",
-    "            lat_x, lat_y, lat_z = query[entry].section_run[0].section_system[-1].lattice_vectors.magnitude * scale_factor\n",
-    "            file = open(path_structure + str(compound) +\".xyz\",\"w\") \n",
-    "            file.write(\"%d\\n\\n\"%(n_atoms*8))\n",
-    "            for i in [0,1,2]:\n",
-    "                    for j in [0,1,2]:\n",
-    "                        for k in [0,1,2]:\n",
-    "                            for n in range (n_atoms):\n",
-    "                                el = query[entry].section_run[0].section_system[-1].atom_labels[n]\n",
-    "                                xyz = query[entry].section_run[0].section_system[-1].atom_positions[n].magnitude * scale_factor\n",
-    "                                xyz += i*lat_x\n",
-    "                                xyz += j*lat_y\n",
-    "                                xyz += k*lat_z\n",
-    "                                file.write (el)\n",
-    "                                file.write (\"\\t%f\\t%f\\t%f\\n\"%(xyz[0],xyz[1],xyz[2]))\n",
-    "            file.close()\n",
-    "            alist.append(compound)\n",
-    "\n",
-    "            break\n",
+    "#         labels_1 = str(labels[0])+'_'+str(labels[1])+'_'+str(labels[3])+'_'+str(labels[4])+'_'+str(labels[2])\n",
+    "#         labels_2 = str(labels[0])+'_'+str(labels[1])+'_'+str(labels[4])+'_'+str(labels[3])+'_'+str(labels[2])\n",
+    "#         labels_3 = str(labels[1])+'_'+str(labels[0])+'_'+str(labels[3])+'_'+str(labels[4])+'_'+str(labels[2])\n",
+    "#         labels_4 = str(labels[1])+'_'+str(labels[0])+'_'+str(labels[4])+'_'+str(labels[3])+'_'+str(labels[2])\n",
+    "\n",
+    "#         if compound in list([labels_1, labels_2, labels_3, labels_4]):\n",
+    "\n",
+    "#             n_atoms = len (labels)\n",
+    "#             lat_x, lat_y, lat_z = query[entry].section_run[0].section_system[-1].lattice_vectors.magnitude * scale_factor\n",
+    "#             file = open(path_structure + str(compound) +\".xyz\",\"w\") \n",
+    "#             file.write(\"%d\\n\\n\"%(n_atoms*8))\n",
+    "#             for i in [0,1,2]:\n",
+    "#                     for j in [0,1,2]:\n",
+    "#                         for k in [0,1,2]:\n",
+    "#                             for n in range (n_atoms):\n",
+    "#                                 el = query[entry].section_run[0].section_system[-1].atom_labels[n]\n",
+    "#                                 xyz = query[entry].section_run[0].section_system[-1].atom_positions[n].magnitude * scale_factor\n",
+    "#                                 xyz += i*lat_x\n",
+    "#                                 xyz += j*lat_y\n",
+    "#                                 xyz += k*lat_z\n",
+    "#                                 file.write (el)\n",
+    "#                                 file.write (\"\\t%f\\t%f\\t%f\\n\"%(xyz[0],xyz[1],xyz[2]))\n",
+    "#             file.close()\n",
+    "#             alist.append(compound)\n",
+    "\n",
+    "#             break\n",
     "    "
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2021-11-11T17:40:00.825235Z",
-     "start_time": "2021-11-11T17:40:00.714917Z"
+     "end_time": "2022-01-26T17:19:14.657898Z",
+     "start_time": "2022-01-26T17:19:14.602Z"
     },
     "init_cell": true
    },
@@ -298,11 +267,11 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2021-11-11T17:40:00.833240Z",
-     "start_time": "2021-11-11T17:40:00.826473Z"
+     "end_time": "2022-01-26T17:19:14.659159Z",
+     "start_time": "2022-01-26T17:19:14.603Z"
     },
     "init_cell": true
    },
@@ -362,11 +331,11 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2021-11-11T17:40:00.852305Z",
-     "start_time": "2021-11-11T17:40:00.835080Z"
+     "end_time": "2022-01-26T17:19:14.660406Z",
+     "start_time": "2022-01-26T17:19:14.604Z"
     },
     "init_cell": true
    },
@@ -498,31 +467,16 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": null,
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2021-11-11T17:40:01.105413Z",
-     "start_time": "2021-11-11T17:40:00.853592Z"
+     "end_time": "2022-01-26T17:19:14.661617Z",
+     "start_time": "2022-01-26T17:19:14.605Z"
     },
     "init_cell": true,
     "scrolled": false
    },
-   "outputs": [
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "bdf60e78420e4942a81f682b99ecdb3d",
-       "version_major": 2,
-       "version_minor": 0
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-      "text/plain": [
-       "VBox(children=(HBox(children=(VBox(children=(Label(value=''), Checkbox(value=True, disabled=True, indent=False…"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    }
-   ],
+   "outputs": [],
    "source": [
     "cb_layout = widgets.Layout(width = '15px')\n",
     "thin_layout = widgets.Layout(width = '100px')\n",