{ "cells": [ { "cell_type": "markdown", "id": "25beb246-4632-490e-b7f2-3fb02399977d", "metadata": {}, "source": [ "Load the csv file of features (features against against POSCAR files of differnt adsorption sites)" ] }, { "cell_type": "code", "execution_count": 2, "id": "9c79795e-1a6b-4cfa-a431-c62475d84484", "metadata": {}, "outputs": [ { "data": { "text/html": [ "
| \n", " | cn | \n", "theta_mean | \n", "theta_std | \n", "local_density | \n", "density_2A | \n", "density_3A | \n", "density_5A | \n", "height | \n", "curvature | \n", "planarity | \n", "... | \n", "local_rings_4 | \n", "local_rings_5 | \n", "local_rings_6 | \n", "local_rings_7 | \n", "local_hexagons | \n", "rings_per_atom | \n", "smallest_ring | \n", "filename | \n", "id | \n", "ΔG(eV) | \n", "
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | \n", "3.0 | \n", "115.565384 | \n", "1.707292 | \n", "28.0 | \n", "4.0 | \n", "13.0 | \n", "28.0 | \n", "0.320549 | \n", "0.011338 | \n", "0.000000e+00 | \n", "... | \n", "0.0 | \n", "0.0 | \n", "3.0 | \n", "0.0 | \n", "3.0 | \n", "0.107143 | \n", "7.0 | \n", "POSCAR_001_relaxed | \n", "1 | \n", "0.869249 | \n", "
| 1 | \n", "3.0 | \n", "114.585619 | \n", "9.408976 | \n", "29.0 | \n", "4.0 | \n", "11.0 | \n", "29.0 | \n", "0.336314 | \n", "0.008966 | \n", "0.000000e+00 | \n", "... | \n", "0.0 | \n", "1.0 | \n", "2.0 | \n", "1.0 | \n", "2.0 | \n", "0.137931 | \n", "6.0 | \n", "POSCAR_002_relaxed | \n", "2 | \n", "0.430614 | \n", "
| 2 | \n", "3.0 | \n", "116.300221 | \n", "7.520467 | \n", "29.0 | \n", "4.0 | \n", "12.0 | \n", "29.0 | \n", "0.295069 | \n", "0.008167 | \n", "0.000000e+00 | \n", "... | \n", "0.0 | \n", "2.0 | \n", "1.0 | \n", "2.0 | \n", "1.0 | \n", "0.172414 | \n", "6.0 | \n", "POSCAR_003_relaxed | \n", "3 | \n", "0.541070 | \n", "
| 3 | \n", "3.0 | \n", "111.062209 | \n", "4.915973 | \n", "30.0 | \n", "4.0 | \n", "12.0 | \n", "30.0 | \n", "0.420566 | \n", "0.013560 | \n", "1.262177e-29 | \n", "... | \n", "0.0 | \n", "0.0 | \n", "3.0 | \n", "2.0 | \n", "3.0 | \n", "0.166667 | \n", "7.0 | \n", "POSCAR_004_relaxed | \n", "4 | \n", "0.328253 | \n", "
| 4 | \n", "3.0 | \n", "114.849125 | \n", "9.807015 | \n", "29.0 | \n", "4.0 | \n", "11.0 | \n", "29.0 | \n", "0.272271 | \n", "0.007583 | \n", "1.262177e-29 | \n", "... | \n", "0.0 | \n", "3.0 | \n", "1.0 | \n", "1.0 | \n", "1.0 | \n", "0.172414 | \n", "6.0 | \n", "POSCAR_005_relaxed | \n", "5 | \n", "0.455718 | \n", "
| ... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "
| 1315 | \n", "3.0 | \n", "119.329625 | \n", "6.038542 | \n", "29.0 | \n", "3.0 | \n", "11.0 | \n", "29.0 | \n", "0.120160 | \n", "0.003407 | \n", "0.000000e+00 | \n", "... | \n", "0.0 | \n", "4.0 | \n", "2.0 | \n", "0.0 | \n", "2.0 | \n", "0.206897 | \n", "6.0 | \n", "POSCAR_995_relaxed | \n", "995 | \n", "NaN | \n", "
| 1316 | \n", "3.0 | \n", "97.291226 | \n", "31.677428 | \n", "29.0 | \n", "4.0 | \n", "11.0 | \n", "29.0 | \n", "0.349768 | \n", "0.004020 | \n", "0.000000e+00 | \n", "... | \n", "0.0 | \n", "0.0 | \n", "3.0 | \n", "1.0 | \n", "3.0 | \n", "0.137931 | \n", "7.0 | \n", "POSCAR_996_relaxed | \n", "996 | \n", "-0.153311 | \n", "
| 1317 | \n", "3.0 | \n", "113.747866 | \n", "8.663664 | \n", "29.0 | \n", "4.0 | \n", "12.0 | \n", "29.0 | \n", "0.367615 | \n", "0.021534 | \n", "0.000000e+00 | \n", "... | \n", "0.0 | \n", "1.0 | \n", "3.0 | \n", "0.0 | \n", "3.0 | \n", "0.137931 | \n", "6.0 | \n", "POSCAR_997_relaxed | \n", "997 | \n", "0.432398 | \n", "
| 1318 | \n", "3.0 | \n", "113.388649 | \n", "2.041873 | \n", "28.0 | \n", "4.0 | \n", "13.0 | \n", "28.0 | \n", "0.387738 | \n", "0.010256 | \n", "0.000000e+00 | \n", "... | \n", "0.0 | \n", "2.0 | \n", "3.0 | \n", "0.0 | \n", "3.0 | \n", "0.178571 | \n", "6.0 | \n", "POSCAR_998_relaxed | \n", "998 | \n", "NaN | \n", "
| 1319 | \n", "3.0 | \n", "110.387013 | \n", "6.244154 | \n", "28.0 | \n", "4.0 | \n", "12.0 | \n", "28.0 | \n", "0.462149 | \n", "0.003764 | \n", "0.000000e+00 | \n", "... | \n", "0.0 | \n", "0.0 | \n", "3.0 | \n", "0.0 | \n", "3.0 | \n", "0.107143 | \n", "7.0 | \n", "POSCAR_999_relaxed | \n", "999 | \n", "0.212444 | \n", "
1320 rows × 32 columns
\n", "| \n", " | cn | \n", "theta_mean | \n", "theta_std | \n", "local_density | \n", "density_2A | \n", "density_3A | \n", "density_5A | \n", "height | \n", "curvature | \n", "planarity | \n", "... | \n", "local_rings_3 | \n", "local_rings_4 | \n", "local_rings_5 | \n", "local_rings_6 | \n", "local_rings_7 | \n", "local_hexagons | \n", "rings_per_atom | \n", "smallest_ring | \n", "id | \n", "ΔG(eV) | \n", "
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| count | \n", "1320.000000 | \n", "1320.000000 | \n", "1320.000000 | \n", "1320.000000 | \n", "1320.000000 | \n", "1320.000000 | \n", "1320.000000 | \n", "1320.000000 | \n", "1320.000000 | \n", "1.320000e+03 | \n", "... | \n", "1320.0 | \n", "1320.0 | \n", "1320.000000 | \n", "1320.000000 | \n", "1320.000000 | \n", "1320.000000 | \n", "1320.000000 | \n", "1320.000000 | \n", "1320.000000 | \n", "1119.000000 | \n", "
| mean | \n", "2.980303 | \n", "108.737033 | \n", "8.876499 | \n", "28.903788 | \n", "3.887121 | \n", "11.386364 | \n", "28.903788 | \n", "0.314286 | \n", "0.016659 | \n", "4.500491e-30 | \n", "... | \n", "0.0 | \n", "0.0 | \n", "1.540909 | \n", "2.103788 | \n", "0.602273 | \n", "2.103788 | \n", "0.146232 | \n", "6.140909 | \n", "660.500000 | \n", "0.608037 | \n", "
| std | \n", "0.139009 | \n", "18.925454 | \n", "8.762212 | \n", "1.504802 | \n", "0.316565 | \n", "1.020248 | \n", "1.504802 | \n", "0.097584 | \n", "0.010286 | \n", "6.342533e-30 | \n", "... | \n", "0.0 | \n", "0.0 | \n", "1.004082 | \n", "0.939723 | \n", "0.713879 | \n", "0.939723 | \n", "0.027922 | \n", "0.348060 | \n", "381.195488 | \n", "0.562586 | \n", "
| min | \n", "2.000000 | \n", "6.159180 | \n", "0.000000 | \n", "24.000000 | \n", "3.000000 | \n", "7.000000 | \n", "24.000000 | \n", "0.000000 | \n", "0.000000 | \n", "0.000000e+00 | \n", "... | \n", "0.0 | \n", "0.0 | \n", "0.000000 | \n", "0.000000 | \n", "0.000000 | \n", "0.000000 | \n", "0.071429 | \n", "6.000000 | \n", "1.000000 | \n", "-2.729075 | \n", "
| 25% | \n", "3.000000 | \n", "112.435307 | \n", "3.458283 | \n", "28.000000 | \n", "4.000000 | \n", "11.000000 | \n", "28.000000 | \n", "0.296806 | \n", "0.009100 | \n", "0.000000e+00 | \n", "... | \n", "0.0 | \n", "0.0 | \n", "1.000000 | \n", "1.750000 | \n", "0.000000 | \n", "1.750000 | \n", "0.133333 | \n", "6.000000 | \n", "330.750000 | \n", "0.447479 | \n", "
| 50% | \n", "3.000000 | \n", "114.646638 | \n", "6.530295 | \n", "29.000000 | \n", "4.000000 | \n", "11.000000 | \n", "29.000000 | \n", "0.328163 | \n", "0.015182 | \n", "0.000000e+00 | \n", "... | \n", "0.0 | \n", "0.0 | \n", "1.000000 | \n", "2.000000 | \n", "0.000000 | \n", "2.000000 | \n", "0.142857 | \n", "6.000000 | \n", "660.500000 | \n", "0.708844 | \n", "
| 75% | \n", "3.000000 | \n", "115.924282 | \n", "9.932608 | \n", "30.000000 | \n", "4.000000 | \n", "12.000000 | \n", "30.000000 | \n", "0.362932 | \n", "0.022499 | \n", "1.262177e-29 | \n", "... | \n", "0.0 | \n", "0.0 | \n", "2.000000 | \n", "3.000000 | \n", "1.000000 | \n", "3.000000 | \n", "0.166667 | \n", "6.000000 | \n", "990.250000 | \n", "0.911836 | \n", "
| max | \n", "3.000000 | \n", "137.895186 | \n", "51.414121 | \n", "34.000000 | \n", "4.000000 | \n", "13.000000 | \n", "34.000000 | \n", "0.545782 | \n", "0.052059 | \n", "5.048710e-29 | \n", "... | \n", "0.0 | \n", "0.0 | \n", "5.000000 | \n", "5.000000 | \n", "3.000000 | \n", "5.000000 | \n", "0.235294 | \n", "7.000000 | \n", "1320.000000 | \n", "1.594346 | \n", "
8 rows × 31 columns
\n", "| \n", " | cn | \n", "theta_mean | \n", "theta_std | \n", "local_density | \n", "density_2A | \n", "density_3A | \n", "density_5A | \n", "height | \n", "curvature | \n", "planarity | \n", "... | \n", "local_rings_3 | \n", "local_rings_4 | \n", "local_rings_5 | \n", "local_rings_6 | \n", "local_rings_7 | \n", "local_hexagons | \n", "rings_per_atom | \n", "smallest_ring | \n", "id | \n", "ΔG(eV) | \n", "
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| count | \n", "1092.000000 | \n", "1092.000000 | \n", "1092.000000 | \n", "1092.000000 | \n", "1092.000000 | \n", "1092.000000 | \n", "1092.000000 | \n", "1092.000000 | \n", "1092.000000 | \n", "1.092000e+03 | \n", "... | \n", "1092.0 | \n", "1092.0 | \n", "1092.000000 | \n", "1092.000000 | \n", "1092.000000 | \n", "1092.000000 | \n", "1092.000000 | \n", "1092.000000 | \n", "1092.000000 | \n", "1092.000000 | \n", "
| mean | \n", "2.999084 | \n", "107.739479 | \n", "9.489334 | \n", "28.945971 | \n", "3.999084 | \n", "11.484432 | \n", "28.945971 | \n", "0.338648 | \n", "0.017366 | \n", "4.476954e-30 | \n", "... | \n", "0.0 | \n", "0.0 | \n", "1.472527 | \n", "2.132784 | \n", "0.647436 | \n", "2.132784 | \n", "0.146217 | \n", "6.152015 | \n", "615.975275 | \n", "0.677213 | \n", "
| std | \n", "0.030261 | \n", "19.389291 | \n", "8.863510 | \n", "1.507030 | \n", "0.030261 | \n", "0.894394 | \n", "1.507030 | \n", "0.050730 | \n", "0.010356 | \n", "6.118696e-30 | \n", "... | \n", "0.0 | \n", "0.0 | \n", "0.972668 | \n", "0.940847 | \n", "0.731172 | \n", "0.940847 | \n", "0.027587 | \n", "0.359200 | \n", "371.942588 | \n", "0.349938 | \n", "
| min | \n", "2.000000 | \n", "7.288074 | \n", "0.000000 | \n", "25.000000 | \n", "3.000000 | \n", "9.000000 | \n", "25.000000 | \n", "0.000000 | \n", "0.000000 | \n", "0.000000e+00 | \n", "... | \n", "0.0 | \n", "0.0 | \n", "0.000000 | \n", "0.000000 | \n", "0.000000 | \n", "0.000000 | \n", "0.071429 | \n", "6.000000 | \n", "1.000000 | \n", "-1.248642 | \n", "
| 25% | \n", "3.000000 | \n", "112.414642 | \n", "4.056820 | \n", "28.000000 | \n", "4.000000 | \n", "11.000000 | \n", "28.000000 | \n", "0.305642 | \n", "0.009803 | \n", "0.000000e+00 | \n", "... | \n", "0.0 | \n", "0.0 | \n", "1.000000 | \n", "2.000000 | \n", "0.000000 | \n", "2.000000 | \n", "0.133333 | \n", "6.000000 | \n", "297.750000 | \n", "0.469529 | \n", "
| 50% | \n", "3.000000 | \n", "114.556490 | \n", "7.062526 | \n", "29.000000 | \n", "4.000000 | \n", "11.000000 | \n", "29.000000 | \n", "0.331219 | \n", "0.016236 | \n", "0.000000e+00 | \n", "... | \n", "0.0 | \n", "0.0 | \n", "1.000000 | \n", "2.000000 | \n", "1.000000 | \n", "2.000000 | \n", "0.142857 | \n", "6.000000 | \n", "591.500000 | \n", "0.717732 | \n", "
| 75% | \n", "3.000000 | \n", "115.701686 | \n", "10.572719 | \n", "30.000000 | \n", "4.000000 | \n", "12.000000 | \n", "30.000000 | \n", "0.363723 | \n", "0.023263 | \n", "1.262177e-29 | \n", "... | \n", "0.0 | \n", "0.0 | \n", "2.000000 | \n", "3.000000 | \n", "1.000000 | \n", "3.000000 | \n", "0.166667 | \n", "6.000000 | \n", "913.250000 | \n", "0.914259 | \n", "
| max | \n", "3.000000 | \n", "125.266735 | \n", "49.945876 | \n", "34.000000 | \n", "4.000000 | \n", "13.000000 | \n", "34.000000 | \n", "0.508755 | \n", "0.052059 | \n", "5.048710e-29 | \n", "... | \n", "0.0 | \n", "0.0 | \n", "5.000000 | \n", "5.000000 | \n", "3.000000 | \n", "5.000000 | \n", "0.235294 | \n", "7.000000 | \n", "1320.000000 | \n", "1.594346 | \n", "
8 rows × 31 columns
\n", "| \n", " | cn | \n", "theta_mean | \n", "theta_std | \n", "local_density | \n", "height | \n", "curvature | \n", "q6_order | \n", "neighbor_cn_var | \n", "local_rings_5 | \n", "local_rings_6 | \n", "local_rings_7 | \n", "smallest_ring | \n", "ΔG(eV) | \n", "
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | \n", "3.0 | \n", "115.565384 | \n", "1.707292 | \n", "28.0 | \n", "0.320549 | \n", "0.011338 | \n", "0.950000 | \n", "0.0 | \n", "0.0 | \n", "3.0 | \n", "0.0 | \n", "7.0 | \n", "0.869249 | \n", "
| 1 | \n", "3.0 | \n", "114.585619 | \n", "9.408976 | \n", "29.0 | \n", "0.336314 | \n", "0.008966 | \n", "0.572803 | \n", "0.0 | \n", "1.0 | \n", "2.0 | \n", "1.0 | \n", "6.0 | \n", "0.430614 | \n", "
| 2 | \n", "3.0 | \n", "116.300221 | \n", "7.520467 | \n", "29.0 | \n", "0.295069 | \n", "0.008167 | \n", "0.714958 | \n", "0.0 | \n", "2.0 | \n", "1.0 | \n", "2.0 | \n", "6.0 | \n", "0.541070 | \n", "
| 3 | \n", "3.0 | \n", "111.062209 | \n", "4.915973 | \n", "30.0 | \n", "0.420566 | \n", "0.013560 | \n", "0.871863 | \n", "0.0 | \n", "0.0 | \n", "3.0 | \n", "2.0 | \n", "7.0 | \n", "0.328253 | \n", "
| 4 | \n", "3.0 | \n", "114.849125 | \n", "9.807015 | \n", "29.0 | \n", "0.272271 | \n", "0.007583 | \n", "0.538613 | \n", "0.0 | \n", "3.0 | \n", "1.0 | \n", "1.0 | \n", "6.0 | \n", "0.455718 | \n", "
| ... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "
| 1311 | \n", "3.0 | \n", "88.009735 | \n", "32.485552 | \n", "30.0 | \n", "0.300370 | \n", "0.026127 | \n", "0.950000 | \n", "0.0 | \n", "2.0 | \n", "1.0 | \n", "2.0 | \n", "6.0 | \n", "0.730210 | \n", "
| 1313 | \n", "3.0 | \n", "78.922273 | \n", "29.053511 | \n", "28.0 | \n", "0.474257 | \n", "0.001131 | \n", "0.950000 | \n", "0.0 | \n", "2.0 | \n", "2.0 | \n", "1.0 | \n", "6.0 | \n", "-0.097057 | \n", "
| 1316 | \n", "3.0 | \n", "97.291226 | \n", "31.677428 | \n", "29.0 | \n", "0.349768 | \n", "0.004020 | \n", "0.950000 | \n", "0.0 | \n", "0.0 | \n", "3.0 | \n", "1.0 | \n", "7.0 | \n", "-0.153311 | \n", "
| 1317 | \n", "3.0 | \n", "113.747866 | \n", "8.663664 | \n", "29.0 | \n", "0.367615 | \n", "0.021534 | \n", "0.630537 | \n", "0.0 | \n", "1.0 | \n", "3.0 | \n", "0.0 | \n", "6.0 | \n", "0.432398 | \n", "
| 1319 | \n", "3.0 | \n", "110.387013 | \n", "6.244154 | \n", "28.0 | \n", "0.462149 | \n", "0.003764 | \n", "0.797768 | \n", "0.0 | \n", "0.0 | \n", "3.0 | \n", "0.0 | \n", "7.0 | \n", "0.212444 | \n", "
1092 rows × 13 columns
\n", "