From 9d6b6efbb55b9628fc6d5495f7a640931e97b902 Mon Sep 17 00:00:00 2001 From: Shyue Ping Ong Date: Thu, 10 Aug 2023 14:55:30 -0700 Subject: [PATCH] Update notebook. --- examples/Calculating MLIP properties.ipynb | 367 ++++++++++++++++++++- 1 file changed, 361 insertions(+), 6 deletions(-) diff --git a/examples/Calculating MLIP properties.ipynb b/examples/Calculating MLIP properties.ipynb index 7542ffa..20a6cce 100644 --- a/examples/Calculating MLIP properties.ipynb +++ b/examples/Calculating MLIP properties.ipynb @@ -99,7 +99,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 6, "id": "6073bac0", "metadata": {}, "outputs": [ @@ -136,7 +136,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 7, "id": "c8137638", "metadata": {}, "outputs": [], @@ -148,20 +148,375 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 8, "id": "551ff93b", "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/html": [ + "
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midcompositionnsitestime_relaxtime_elastictime_eostime_phononproperties
0mp-1106268Pr14 Pd62058.1194760.46874834.82090937.483147{'relax': {'final_structure': [[-5.19302358 2...
1mp-974315Ru2 I241.5919980.2208855.0273070.949927{'relax': {'final_structure': [[ 1.83881118 -1...
2mp-1206714Al2 Sn130.6328540.1623970.2339520.306922{'relax': {'final_structure': [[1.59917846 1.5...
3mp-30339Er1 Ag230.8393220.2223172.8546280.477655{'relax': {'final_structure': [[4.48158802e-07...
4mp-696Si4 Pt4818.8806110.44723323.83565612.458753{'relax': {'final_structure': [[0.88064056 3.9...
5mp-866222Ac2 Si6825.8467570.2917015.1769522.896033{'relax': {'final_structure': [[-2.05389424e-0...
6mp-11422Gd1 Hg120.3504650.1769700.2451870.212125{'relax': {'final_structure': [[5.55001412e-20...
7mp-21238Th4 Si486.0128060.28980311.1069351.774519{'relax': {'final_structure': [[1.08998567 0.7...
8mp-1215363Zr4 Pd153.1491800.18243912.7369661.809394{'relax': {'final_structure': [[ 3.93732368e-0...
9mp-1212658Ga1 C676.4663230.5635646.8854722.687283{'relax': {'final_structure': [[-9.88259495e-0...
10mp-1101922Eu4 Fe81211.3006820.65270021.9332986.567985{'relax': {'final_structure': [[-1.70569804e-0...
11mp-1183610Ca2 Sm681.4916580.2638793.5015490.374422{'relax': {'final_structure': [[3.63712318 2.0...
12mp-1187980Yb6 Pb283.2577380.2664603.3862760.932557{'relax': {'final_structure': [[1.99653039 1.1...
13mp-1187953Yb3 Pb140.6959490.1565500.2432850.206511{'relax': {'final_structure': [[-1.32354508e-0...
14mp-1185577Cs2 Hg681.6450470.2555762.8214391.544533{'relax': {'final_structure': [[1.82452846e-05...
15mp-570436Ca2 Ir460.3924670.3028170.4726910.387873{'relax': {'final_structure': [[2.33200465 1.6...
16mp-1184183Cu1 Ge340.9608750.1642220.3303540.552319{'relax': {'final_structure': [[-1.54866517e-0...
17mp-1025440Cu2 Ge6813.9078990.2987255.8442685.747664{'relax': {'final_structure': [[2.16285319 1.2...
18mp-1184147Cu2 Ge687.0883220.2600145.8373143.623648{'relax': {'final_structure': [[ 3.42616361 -1...
19mp-1187368Tb2 Mn686.6496930.3584187.0011614.236130{'relax': {'final_structure': [[3.1332095 1.8...
20mp-1184679Hg1 Bi340.5522590.1257180.2043380.429551{'relax': {'final_structure': [[ 7.96830248e-0...
\n", + "
" + ], + "text/plain": [ + " mid composition nsites time_relax time_elastic time_eos \\\n", + "0 mp-1106268 Pr14 Pd6 20 58.119476 0.468748 34.820909 \n", + "1 mp-974315 Ru2 I2 4 1.591998 0.220885 5.027307 \n", + "2 mp-1206714 Al2 Sn1 3 0.632854 0.162397 0.233952 \n", + "3 mp-30339 Er1 Ag2 3 0.839322 0.222317 2.854628 \n", + "4 mp-696 Si4 Pt4 8 18.880611 0.447233 23.835656 \n", + "5 mp-866222 Ac2 Si6 8 25.846757 0.291701 5.176952 \n", + "6 mp-11422 Gd1 Hg1 2 0.350465 0.176970 0.245187 \n", + "7 mp-21238 Th4 Si4 8 6.012806 0.289803 11.106935 \n", + "8 mp-1215363 Zr4 Pd1 5 3.149180 0.182439 12.736966 \n", + "9 mp-1212658 Ga1 C6 7 6.466323 0.563564 6.885472 \n", + "10 mp-1101922 Eu4 Fe8 12 11.300682 0.652700 21.933298 \n", + "11 mp-1183610 Ca2 Sm6 8 1.491658 0.263879 3.501549 \n", + "12 mp-1187980 Yb6 Pb2 8 3.257738 0.266460 3.386276 \n", + "13 mp-1187953 Yb3 Pb1 4 0.695949 0.156550 0.243285 \n", + "14 mp-1185577 Cs2 Hg6 8 1.645047 0.255576 2.821439 \n", + "15 mp-570436 Ca2 Ir4 6 0.392467 0.302817 0.472691 \n", + "16 mp-1184183 Cu1 Ge3 4 0.960875 0.164222 0.330354 \n", + "17 mp-1025440 Cu2 Ge6 8 13.907899 0.298725 5.844268 \n", + "18 mp-1184147 Cu2 Ge6 8 7.088322 0.260014 5.837314 \n", + "19 mp-1187368 Tb2 Mn6 8 6.649693 0.358418 7.001161 \n", + "20 mp-1184679 Hg1 Bi3 4 0.552259 0.125718 0.204338 \n", + "\n", + " time_phonon properties \n", + "0 37.483147 {'relax': {'final_structure': [[-5.19302358 2... \n", + "1 0.949927 {'relax': {'final_structure': [[ 1.83881118 -1... \n", + "2 0.306922 {'relax': {'final_structure': [[1.59917846 1.5... \n", + "3 0.477655 {'relax': {'final_structure': [[4.48158802e-07... \n", + "4 12.458753 {'relax': {'final_structure': [[0.88064056 3.9... \n", + "5 2.896033 {'relax': {'final_structure': [[-2.05389424e-0... \n", + "6 0.212125 {'relax': {'final_structure': [[5.55001412e-20... \n", + "7 1.774519 {'relax': {'final_structure': [[1.08998567 0.7... \n", + "8 1.809394 {'relax': {'final_structure': [[ 3.93732368e-0... \n", + "9 2.687283 {'relax': {'final_structure': [[-9.88259495e-0... \n", + "10 6.567985 {'relax': {'final_structure': [[-1.70569804e-0... \n", + "11 0.374422 {'relax': {'final_structure': [[3.63712318 2.0... \n", + "12 0.932557 {'relax': {'final_structure': [[1.99653039 1.1... \n", + "13 0.206511 {'relax': {'final_structure': [[-1.32354508e-0... \n", + "14 1.544533 {'relax': {'final_structure': [[1.82452846e-05... \n", + "15 0.387873 {'relax': {'final_structure': [[2.33200465 1.6... \n", + "16 0.552319 {'relax': {'final_structure': [[-1.54866517e-0... \n", + "17 5.747664 {'relax': {'final_structure': [[2.16285319 1.2... \n", + "18 3.623648 {'relax': {'final_structure': [[ 3.42616361 -1... \n", + "19 4.236130 {'relax': {'final_structure': [[3.1332095 1.8... \n", + "20 0.429551 {'relax': {'final_structure': [[ 7.96830248e-0... 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\n", 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\n", 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