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Commit af6c349c authored by Christopher Sutton's avatar Christopher Sutton
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perovskite_prediction_double/perovskite_prediction_double.bkr
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...@@ -1633,7 +1633,7 @@ ...@@ -1633,7 +1633,7 @@
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...@@ -1664,7 +1664,7 @@ ...@@ -1664,7 +1664,7 @@
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" This result is visualized with respect to the cationic radii to show where in the space of stable and unstable perovskites the given composition sits. <br /><br />", " This result is visualized with respect to the cationic radii to show where in the space of stable and unstable perovskites the given composition sits. <br /><br />",
" ", " ",
" The descriptor also generalizes to double perovskites - compounds with substitutions at the <img src=\"http://latex.codecogs.com/svg.latex?A\" border=\"0\"/>, <img src=\"http://latex.codecogs.com/svg.latex?B\" border=\"0\"/>, or <img src=\"http://latex.codecogs.com/svg.latex?X\" border=\"0\"/> sites. Below you can explore the stability of compounds with 50/50 mixtures of ions on each or all of the sites - i.e., <img src=\"http://latex.codecogs.com/svg.latex?(AA')(BB')(XX')_6\" border=\"0\"/> formulas. <br /><br />", " The descriptor also generalizes to double perovskites - compounds with substitutions at the <img src=\"http://latex.codecogs.com/svg.latex?A\" border=\"0\"/>, <img src=\"http://latex.codecogs.com/svg.latex?B\" border=\"0\"/>, or <img src=\"http://latex.codecogs.com/svg.latex?X\" border=\"0\"/> sites. Below you can explore the stability of compounds with 50/50 mixtures of ions on each or all of the sites - i.e., <img src=\"http://latex.codecogs.com/svg.latex?(AA')(BB')(XX')_3\" border=\"0\"/> formulas. <br /><br />",
" ", " ",
" More details on the identification and application of <img src=\"http://latex.codecogs.com/svg.latex?\\tau\" border=\"0\"/> are available within the <a href=\"https://arxiv.org/abs/1801.07700\">manuscript</a> and associated <a href=\"https://github.com/CJBartel/perovskite-stability\">github repository</a>.", " More details on the identification and application of <img src=\"http://latex.codecogs.com/svg.latex?\\tau\" border=\"0\"/> are available within the <a href=\"https://arxiv.org/abs/1801.07700\">manuscript</a> and associated <a href=\"https://github.com/CJBartel/perovskite-stability\">github repository</a>.",
"", "",
...@@ -1677,11 +1677,11 @@ ...@@ -1677,11 +1677,11 @@
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"object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<legend>Descriptor for Perovskite Stability</legend>\n\n<img src=\"http://latex.codecogs.com/svg.latex?\\tau\" border=\"0\"> is a descriptor that takes as input the chemical composition <img src=\"http://latex.codecogs.com/svg.latex?(A,B,X)\" border=\"0\"> and outputs a prediction of perovskite stability according to the formula:\n\n<p> <img src=\"http://latex.codecogs.com/svg.latex?\\tau =\\frac{r_X}{r_B} - n_A(n_A - \\frac{\\frac{r_A}{r_B}}{ln(\\frac{r_A}{r_B})}),\" border=\"0\"><br>\n \n where <img src=\"http://latex.codecogs.com/svg.latex?r_i\" border=\"0\"> is the ionic radius of ion, <img src=\"http://latex.codecogs.com/svg.latex?i\" border=\"0\"> and <img src=\"http://latex.codecogs.com/svg.latex?n_i\" border=\"0\"> is the oxidation state of ion, <img src=\"http://latex.codecogs.com/svg.latex?i\" border=\"0\">, and <img src=\"http://latex.codecogs.com/svg.latex?\\tau&lt;4.18\" border=\"0\"><!--4--> indicates stability in the perovskite structure.<br>\n \n</p><p> This descriptor was identified by applying the SISSO algorithm developed by R. Ouyang, S. Curtarolo, E. Ahmetick, M. Scheffler, L. Ghiringhelli: Phys. Rev. Materials 2, 083802 (2018) [<a href=\"https://journals.aps.org/prmaterials/pdf/10.1103/PhysRevMaterials.2.083802\">PDF</a>] {<a href=\"https://github.com/rouyang2017/SISSO\">Code</a>} which efficiently identifies <img src=\"http://latex.codecogs.com/svg.latex?\\tau\" border=\"0\"> from a space of ~3,000,000,000 potential descriptors. <br><br>\n \n <img src=\"http://latex.codecogs.com/svg.latex?\\tau\" border=\"0\"> requires the same information as Goldschmidt's famous tolerance factor (noting that <img src=\"http://latex.codecogs.com/svg.latex?r\" border=\"0\"> is an implict function of <img src=\"http://latex.codecogs.com/svg.latex?n\" border=\"0\">): <br><img src=\"http://latex.codecogs.com/svg.latex?t =\\frac{r_A+r_X}{\\sqrt{2}(r_B+r_X)}.\" border=\"0\"><br><br> \n \n While the functional forms are comparable, the accuracies are not. On a set of 576 <img src=\"http://latex.codecogs.com/svg.latex?ABX_3\" border=\"0\"> compounds characterized experimentally at ambient conditions, <img src=\"http://latex.codecogs.com/svg.latex?\\tau\" border=\"0\"> achieves 92% accuracy in predicting whether the compound will or won't be stable as perovskite compared with 74% using <img src=\"http://latex.codecogs.com/svg.latex?t\" border=\"0\">. <br><br>\n \n <img src=\"http://latex.codecogs.com/svg.latex?\\tau\" border=\"0\"> is probabilistic, providing not only whether a given composition will crystallize as perovskite but also a probability on this prediction. \n \n Below you can input two cations - <img src=\"http://latex.codecogs.com/svg.latex?A\" border=\"0\"> and <img src=\"http://latex.codecogs.com/svg.latex?B\" border=\"0\"> - and one anion - <img src=\"http://latex.codecogs.com/svg.latex?X\" border=\"0\"> - and the utility will automatically assign oxidation states and radii to each ion (more on this below) and provide the probability that the <img src=\"http://latex.codecogs.com/svg.latex?ABX_3\" border=\"0\"> will form the perovskite structure. <img src=\"http://latex.codecogs.com/svg.latex?t\" border=\"0\"> is also provided for context.<br><br>\n \n This result is visualized with respect to the cationic radii to show where in the space of stable and unstable perovskites the given composition sits. <br><br>\n \n The descriptor also generalizes to double perovskites - compounds with substitutions at the <img src=\"http://latex.codecogs.com/svg.latex?A\" border=\"0\">, <img src=\"http://latex.codecogs.com/svg.latex?B\" border=\"0\">, or <img src=\"http://latex.codecogs.com/svg.latex?X\" border=\"0\"> sites. Below you can explore the stability of compounds with 50/50 mixtures of ions on each or all of the sites - i.e., <img src=\"http://latex.codecogs.com/svg.latex?(AA')(BB')(XX')_6\" border=\"0\"> formulas. <br><br>\n \n More details on the identification and application of <img src=\"http://latex.codecogs.com/svg.latex?\\tau\" border=\"0\"> are available within the <a href=\"https://arxiv.org/abs/1801.07700\">manuscript</a> and associated <a href=\"https://github.com/CJBartel/perovskite-stability\">github repository</a>.\n\n</p>" "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<legend>Descriptor for Perovskite Stability</legend>\n\n<img src=\"http://latex.codecogs.com/svg.latex?\\tau\" border=\"0\"> is a descriptor that takes as input the chemical composition <img src=\"http://latex.codecogs.com/svg.latex?(A,B,X)\" border=\"0\"> and outputs a prediction of perovskite stability according to the formula:\n\n<p> <img src=\"http://latex.codecogs.com/svg.latex?\\tau =\\frac{r_X}{r_B} - n_A(n_A - \\frac{\\frac{r_A}{r_B}}{ln(\\frac{r_A}{r_B})}),\" border=\"0\"><br>\n \n where <img src=\"http://latex.codecogs.com/svg.latex?r_i\" border=\"0\"> is the ionic radius of ion, <img src=\"http://latex.codecogs.com/svg.latex?i\" border=\"0\"> and <img src=\"http://latex.codecogs.com/svg.latex?n_i\" border=\"0\"> is the oxidation state of ion, <img src=\"http://latex.codecogs.com/svg.latex?i\" border=\"0\">, and <img src=\"http://latex.codecogs.com/svg.latex?\\tau&lt;4.18\" border=\"0\"><!--4--> indicates stability in the perovskite structure.<br>\n \n</p><p> This descriptor was identified by applying the SISSO algorithm developed by R. Ouyang, S. Curtarolo, E. Ahmetick, M. Scheffler, L. Ghiringhelli: Phys. Rev. Materials 2, 083802 (2018) [<a href=\"https://journals.aps.org/prmaterials/pdf/10.1103/PhysRevMaterials.2.083802\">PDF</a>] {<a href=\"https://github.com/rouyang2017/SISSO\">Code</a>} which efficiently identifies <img src=\"http://latex.codecogs.com/svg.latex?\\tau\" border=\"0\"> from a space of ~3,000,000,000 potential descriptors. <br><br>\n \n <img src=\"http://latex.codecogs.com/svg.latex?\\tau\" border=\"0\"> requires the same information as Goldschmidt's famous tolerance factor (noting that <img src=\"http://latex.codecogs.com/svg.latex?r\" border=\"0\"> is an implict function of <img src=\"http://latex.codecogs.com/svg.latex?n\" border=\"0\">): <br><img src=\"http://latex.codecogs.com/svg.latex?t =\\frac{r_A+r_X}{\\sqrt{2}(r_B+r_X)}.\" border=\"0\"><br><br> \n \n While the functional forms are comparable, the accuracies are not. On a set of 576 <img src=\"http://latex.codecogs.com/svg.latex?ABX_3\" border=\"0\"> compounds characterized experimentally at ambient conditions, <img src=\"http://latex.codecogs.com/svg.latex?\\tau\" border=\"0\"> achieves 92% accuracy in predicting whether the compound will or won't be stable as perovskite compared with 74% using <img src=\"http://latex.codecogs.com/svg.latex?t\" border=\"0\">. <br><br>\n \n <img src=\"http://latex.codecogs.com/svg.latex?\\tau\" border=\"0\"> is probabilistic, providing not only whether a given composition will crystallize as perovskite but also a probability on this prediction. \n \n Below you can input two cations - <img src=\"http://latex.codecogs.com/svg.latex?A\" border=\"0\"> and <img src=\"http://latex.codecogs.com/svg.latex?B\" border=\"0\"> - and one anion - <img src=\"http://latex.codecogs.com/svg.latex?X\" border=\"0\"> - and the utility will automatically assign oxidation states and radii to each ion (more on this below) and provide the probability that the <img src=\"http://latex.codecogs.com/svg.latex?ABX_3\" border=\"0\"> will form the perovskite structure. <img src=\"http://latex.codecogs.com/svg.latex?t\" border=\"0\"> is also provided for context.<br><br>\n \n This result is visualized with respect to the cationic radii to show where in the space of stable and unstable perovskites the given composition sits. <br><br>\n \n The descriptor also generalizes to double perovskites - compounds with substitutions at the <img src=\"http://latex.codecogs.com/svg.latex?A\" border=\"0\">, <img src=\"http://latex.codecogs.com/svg.latex?B\" border=\"0\">, or <img src=\"http://latex.codecogs.com/svg.latex?X\" border=\"0\"> sites. Below you can explore the stability of compounds with 50/50 mixtures of ions on each or all of the sites - i.e., <img src=\"http://latex.codecogs.com/svg.latex?(AA')(BB')(XX')_3\" border=\"0\"> formulas. <br><br>\n \n More details on the identification and application of <img src=\"http://latex.codecogs.com/svg.latex?\\tau\" border=\"0\"> are available within the <a href=\"https://arxiv.org/abs/1801.07700\">manuscript</a> and associated <a href=\"https://github.com/CJBartel/perovskite-stability\">github repository</a>.\n\n</p>"
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...@@ -1724,8 +1724,7 @@ ...@@ -1724,8 +1724,7 @@
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...@@ -1962,11 +1961,11 @@ ...@@ -1962,11 +1961,11 @@
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"object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<script>\nfunction submit_abxsitesdouble()\n{\n beaker.a1site = document.getElementById(\"A1-display-name\").value;\n beaker.a2site = document.getElementById(\"A2-display-name\").value;\n beaker.b1site = document.getElementById(\"B1-display-name\").value;\n beaker.b2site = document.getElementById(\"B2-display-name\").value;\n beaker.x1site = document.getElementById(\"X1-display-name\").value;\n beaker.x2site = document.getElementById(\"X2-display-name\").value;\n beaker.run_tau_from_ABX3 = false;\n beaker.show_output = false;\n beaker.evaluate(\"py-init\").then(function() { \n beaker.evaluate(\"py-dic\").then(function(){\n beaker.evaluate(\"py-predict\").then(function(){\n beaker.evaluate(\"py-plot\").then(function(){\n //document.getElementById(\"demo\").innerHTML = beaker.asite+beaker.bsite+beaker.xsite + \" predicted.\";\n });\n \n });\n });\n });\n beaker.show_output = true;\n beaker.evaluate(\"py-init\").then(function() { \n beaker.evaluate(\"py-dic\").then(function(){\n beaker.evaluate(\"py-predict\").then(function(){\n beaker.evaluate(\"py-plot\").then(function(){\n //document.getElementById(\"demo\").innerHTML = beaker.asite+beaker.bsite+beaker.xsite + \" predicted.\";\n });\n \n });\n });\n });\n}\n\n</script>\n\n<fieldset>\n <legend>Input <img src=\"http://latex.codecogs.com/svg.latex?(AA')(BB')(XX')_3\"></legend>\n <form>\n <div>\n <label for=\"A1display-name\"> A-site cation:\n </label> \n <input type=\"text\" id=\"A1-display-name\" name=\"A1-display\" pattern=\"[A-Za-z\\s]+\" maxlength=\"2\" minlength=\"1\" value=\"Cs\" required=\"\">\n <span></span>\n </div>\n <div>\n <label for=\"A2display-name\"> A'-site cation:\n </label> \n <input type=\"text\" id=\"A2-display-name\" name=\"A2-display\" pattern=\"[A-Za-z\\s]+\" maxlength=\"2\" minlength=\"1\" value=\"Cs\" required=\"\">\n <span></span>\n </div>\n <div>\n <label for=\"B1display-name\"> B-site cation:\n </label> \n <input type=\"text\" id=\"B1-display-name\" name=\"B1-display\" pattern=\"[A-Za-z\\s]+\" maxlength=\"2\" minlength=\"1\" value=\"Ag\" required=\"\">\n <span></span>\n </div>\n <div>\n <label for=\"B2display-name\"> B'-site cation:\n </label> \n <input type=\"text\" id=\"B2-display-name\" name=\"B2-display\" pattern=\"[A-Za-z\\s]+\" maxlength=\"2\" minlength=\"1\" value=\"In\" required=\"\">\n <span></span>\n </div>\n <div>\n <label for=\"X1display-name\"> X-site anion:\n </label> \n <input type=\"text\" id=\"X1-display-name\" name=\"X1-display\" pattern=\"[A-Za-z\\s]+\" maxlength=\"2\" minlength=\"1\" value=\"Cl\" required=\"\">\n <span></span>\n </div>\n <div>\n <label for=\"X2display-name\"> X'-site anion:\n </label> \n <input type=\"text\" id=\"X2-display-name\" name=\"X2-display\" pattern=\"[A-Za-z\\s]+\" maxlength=\"2\" minlength=\"1\" value=\"Cl\" required=\"\">\n <span></span>\n </div>\n </form>\n</fieldset>\n\n<button id=\"submit_sites2\" onclick=\"submit_abxsitesdouble()\"> Predict stability </button>\n\n<div id=\"demo2\"></div>\n\n<br>Please allow 10-20 seconds for the utility to run.\n<br>Printed output will clear only once the calculation has finished.\n<br>For the rapid classification of many candidate formulas, please see the associated <a href=\"https://github.com/CJBartel/perovskite-stability\">github repository</a>."
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