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analytics-perovskite-tolerance-factor
Commit 1a629640 authored by Luigi's avatar Luigi
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Create module perovskites_tolerance_factor

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Showing with 966 additions and 40 deletions
data/perovskites_tolerance_factor/electronegativities.csv 0 → 100644
View file @ 1a629640
H,2.2
He,0
Li,0.98
Be,1.57
B,2.04
C,2.55
N,3.04
O,3.44
F,3.98
Ne,0
Na,0.93
Mg,1.31
Al,1.61
Si,1.9
P,2.19
S,2.58
Cl,3.16
Ar,0
K,0.82
Ca,1
Sc,1.36
Ti,1.54
V,1.63
Cr,1.66
Mn,1.55
Fe,1.83
Co,1.88
Ni,1.91
Cu,1.9
Zn,1.65
Ga,1.81
Ge,2.01
As,2.18
Se,2.55
Br,2.96
Kr,3
Rb,0.82
Sr,0.95
Y,1.22
Zr,1.33
Nb,1.6
Mo,2.16
Tc,1.9
Ru,2.2
Rh,2.28
Pd,2.2
Ag,1.93
Cd,1.69
In,1.78
Sn,1.96
Sb,2.05
Te,2.1
I,2.66
Xe,2.6
Cs,0.79
Ba,0.89
La,1.1
Ce,1.12
Pr,1.13
Nd,1.14
Pm,1.13
Sm,1.17
Eu,1.2
Gd,1.2
Tb,1.1
Dy,1.22
Ho,1.23
Er,1.24
Tm,1.25
Yb,1.1
Lu,1.27
Hf,1.3
Ta,1.5
W,2.36
Re,1.9
Os,2.2
Ir,2.2
Pt,2.28
Au,2.54
Hg,2
Tl,1.62
Pb,2.33
Bi,2.02
Po,2
At,2.2
Rn,0
Fr,0.7
Ra,0.9
Ac,1.1
Th,1.3
Pa,1.5
U,1.38
Np,1.36
Pu,1.28
Am,1.3
Cm,1.3
Bk,1.3
Cf,1.3
Es,1.3
Fm,1.3
Md,1.3
No,1.3
Lr,1.3
Rf,nan
Db,nan
Sg,nan
Bh,nan
Hs,nan
Mt,nan
perovskites_tolerance_factor.ipynb
View file @ 1a629640
......@@ -96,7 +96,7 @@
"import seaborn as sns\n",
"\n",
"from sisso.feature_creation.feature_space import FeatureSpace\n",
"from PredictPerovskites import PredictABX3, PredictAABBXX6\n",
"from perovskites_tolerance_factor.PredictPerovskites import PredictABX3, PredictAABBXX6\n",
"\n",
"from sklearn import tree\n",
"from sklearn.model_selection import train_test_split\n",
......@@ -130,7 +130,7 @@
},
{
"cell_type": "code",
"execution_count": 2,
"execution_count": 3,
"metadata": {},
"outputs": [
{
......@@ -545,14 +545,14 @@
"[576 rows x 31 columns]"
]
},
"execution_count": 2,
"execution_count": 3,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"#load data\n",
"df = pd.read_csv(\"data/perovskite_tolerance_factor/data_perovskite.csv\", index_col=0)\n",
"df = pd.read_csv(\"data/perovskites_tolerance_factor/data_perovskite.csv\", index_col=0)\n",
"\n",
"#show data\n",
"df"
......@@ -560,7 +560,7 @@
},
{
"cell_type": "code",
"execution_count": 3,
"execution_count": 4,
"metadata": {},
"outputs": [
{
......@@ -578,7 +578,7 @@
},
{
"cell_type": "code",
"execution_count": 4,
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"metadata": {},
"outputs": [],
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......@@ -588,7 +588,7 @@
},
{
"cell_type": "code",
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"metadata": {},
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{
......@@ -608,14 +608,14 @@
},
{
"cell_type": "code",
"execution_count": 6,
"execution_count": 7,
"metadata": {},
"outputs": [
{
"name": "stderr",
"output_type": "stream",
"text": [
"<ipython-input-6-da9e169065e3>:2: SettingWithCopyWarning: \n",
"<ipython-input-7-da9e169065e3>:2: SettingWithCopyWarning: \n",
"A value is trying to be set on a copy of a slice from a DataFrame\n",
"\n",
"See the caveats in the documentation: https://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#returning-a-view-versus-a-copy\n",
......@@ -638,7 +638,7 @@
},
{
"cell_type": "code",
"execution_count": 7,
"execution_count": 8,
"metadata": {},
"outputs": [],
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......@@ -679,7 +679,7 @@
},
{
"cell_type": "code",
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"metadata": {},
"outputs": [],
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......@@ -707,7 +707,7 @@
},
{
"cell_type": "code",
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"metadata": {},
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{
......@@ -743,7 +743,7 @@
},
{
"cell_type": "code",
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"metadata": {},
"outputs": [
{
......@@ -1242,7 +1242,7 @@
"[460 rows x 823 columns]"
]
},
"execution_count": 10,
"execution_count": 11,
"metadata": {},
"output_type": "execute_result"
}
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},
{
"cell_type": "code",
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"metadata": {},
"outputs": [
{
......@@ -1280,7 +1280,7 @@
},
{
"cell_type": "code",
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"metadata": {},
"outputs": [
{
......@@ -1405,7 +1405,7 @@
"[637 rows x 3 columns]"
]
},
"execution_count": 12,
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"metadata": {},
"output_type": "execute_result"
}
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},
{
"cell_type": "code",
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"metadata": {},
"outputs": [
{
......@@ -1589,7 +1589,7 @@
"[637 rows x 2 columns]"
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"execution_count": 13,
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"metadata": {},
"output_type": "execute_result"
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......@@ -1626,7 +1626,7 @@
},
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{
......@@ -1643,20 +1643,20 @@
},
{
"cell_type": "code",
"execution_count": 15,
"execution_count": 16,
"metadata": {},
"outputs": [
{
"name": "stderr",
"output_type": "stream",
"text": [
"<ipython-input-15-7d32e5fd28fe>:3: SettingWithCopyWarning: \n",
"<ipython-input-16-7d32e5fd28fe>:3: SettingWithCopyWarning: \n",
"A value is trying to be set on a copy of a slice from a DataFrame.\n",
"Try using .loc[row_indexer,col_indexer] = value instead\n",
"\n",
"See the caveats in the documentation: https://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#returning-a-view-versus-a-copy\n",
" i['t'] = i.apply(lambda row: (row['rA (AA)']+row['rX (AA)'])/((2)**(1/2)*(row['rB (AA)']+row['rX (AA)'])), axis=1)\n",
"<ipython-input-15-7d32e5fd28fe>:4: SettingWithCopyWarning: \n",
"<ipython-input-16-7d32e5fd28fe>:4: SettingWithCopyWarning: \n",
"A value is trying to be set on a copy of a slice from a DataFrame.\n",
"Try using .loc[row_indexer,col_indexer] = value instead\n",
"\n",
......@@ -1681,7 +1681,7 @@
},
{
"cell_type": "code",
"execution_count": 16,
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"metadata": {},
"outputs": [
{
......@@ -1728,7 +1728,7 @@
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"outputs": [
{
......@@ -1774,20 +1774,20 @@
},
{
"cell_type": "code",
"execution_count": 18,
"execution_count": 19,
"metadata": {},
"outputs": [
{
"name": "stderr",
"output_type": "stream",
"text": [
"<ipython-input-18-abae1df11702>:6: SettingWithCopyWarning: \n",
"<ipython-input-19-abae1df11702>:6: SettingWithCopyWarning: \n",
"A value is trying to be set on a copy of a slice from a DataFrame.\n",
"Try using .loc[row_indexer,col_indexer] = value instead\n",
"\n",
"See the caveats in the documentation: https://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#returning-a-view-versus-a-copy\n",
" train['ptau'] = ptau_train\n",
"<ipython-input-18-abae1df11702>:7: SettingWithCopyWarning: \n",
"<ipython-input-19-abae1df11702>:7: SettingWithCopyWarning: \n",
"A value is trying to be set on a copy of a slice from a DataFrame.\n",
"Try using .loc[row_indexer,col_indexer] = value instead\n",
"\n",
......@@ -1815,16 +1815,16 @@
},
{
"cell_type": "code",
"execution_count": 19,
"execution_count": 20,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"<matplotlib.axes._subplots.AxesSubplot at 0x7f4fddd40fd0>"
"<matplotlib.axes._subplots.AxesSubplot at 0x7fc39593b0a0>"
]
},
"execution_count": 19,
"execution_count": 20,
"metadata": {},
"output_type": "execute_result"
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......@@ -1851,16 +1851,16 @@
},
{
"cell_type": "code",
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"execution_count": 21,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"<matplotlib.axes._subplots.AxesSubplot at 0x7f4fdd93d4c0>"
"<matplotlib.axes._subplots.AxesSubplot at 0x7fc395968820>"
]
},
"execution_count": 20,
"execution_count": 21,
"metadata": {},
"output_type": "execute_result"
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......@@ -1893,7 +1893,7 @@
},
{
"cell_type": "code",
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{
......@@ -1953,9 +1953,34 @@
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"execution_count": 24,
"metadata": {
"scrolled": true
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"LiTiO3 could not be charge-balanced...\n"
]
},
{
"ename": "FileNotFoundError",
"evalue": "[Errno 2] No such file or directory: 'electronegativities.csv'",
"output_type": "error",
"traceback": [
"\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
"\u001b[0;31mFileNotFoundError\u001b[0m Traceback (most recent call last)",
"\u001b[0;32m<ipython-input-24-048c911ab7cf>\u001b[0m in \u001b[0;36m<module>\u001b[0;34m\u001b[0m\n\u001b[1;32m 19\u001b[0m \u001b[0mclassifier\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mPredictAABBXX6\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mA1\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mA2\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mB1\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mB2\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mX1\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mX2\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 20\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mprop\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mproperties\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 21\u001b[0;31m \u001b[0mtmp_dict\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0mprop\u001b[0m\u001b[0;34m]\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mgetattr\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mclassifier\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mprop\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 22\u001b[0m \u001b[0mtmp_dict\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m'tau_prob'\u001b[0m\u001b[0;34m]\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mclassifier\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mtau_prob\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mclf\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 23\u001b[0m \u001b[0mresults\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0mcandidate\u001b[0m\u001b[0;34m]\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mtmp_dict\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
"\u001b[0;32m~/analytics/tutorials/analytics-perovskites-tolerance-factor/perovskites_tolerance_factor/PredictPerovskites.py\u001b[0m in \u001b[0;36mnA\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 1046\u001b[0m \u001b[0mCCX3\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m''\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mjoin\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mAs\u001b[0m \u001b[0;34m+\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mBs\u001b[0m \u001b[0;34m+\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mXs\u001b[0m \u001b[0;34m+\u001b[0m \u001b[0;34m[\u001b[0m\u001b[0;34m'3'\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 1047\u001b[0m \u001b[0;32mreturn\u001b[0m \u001b[0mPredictABX3\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mCCX3\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mnA\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m-> 1048\u001b[0;31m \u001b[0;32mif\u001b[0m \u001b[0misinstance\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mAB_radii_dict\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mfloat\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 1049\u001b[0m \u001b[0;32mreturn\u001b[0m \u001b[0mnp\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mnan\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 1050\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~/analytics/tutorials/analytics-perovskites-tolerance-factor/perovskites_tolerance_factor/PredictPerovskites.py\u001b[0m in \u001b[0;36mAB_radii_dict\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 990\u001b[0m 'B_rad' : radius if B (float)}}\n\u001b[1;32m 991\u001b[0m \"\"\"\n\u001b[0;32m--> 992\u001b[0;31m \u001b[0mox_dict\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mchosen_ox_states\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 993\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0misinstance\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mox_dict\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mfloat\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 994\u001b[0m \u001b[0;32mreturn\u001b[0m \u001b[0mnp\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mnan\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
"\u001b[0;32m~/analytics/tutorials/analytics-perovskites-tolerance-factor/perovskites_tolerance_factor/PredictPerovskites.py\u001b[0m in \u001b[0;36mchosen_ox_states\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 944\u001b[0m \u001b[0mspread_combos\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m[\u001b[0m\u001b[0mcombo\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mcombo\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mgood_combos\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0mnp\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mmax\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mcombo\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;34m-\u001b[0m \u001b[0mnp\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mmin\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mcombo\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;34m==\u001b[0m \u001b[0mbiggest_spread\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 945\u001b[0m \u001b[0mtight_combos\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m[\u001b[0m\u001b[0mcombo\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mcombo\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mgood_combos\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0mnp\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mmax\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mcombo\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;34m-\u001b[0m \u001b[0mnp\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mmin\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mcombo\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;34m==\u001b[0m \u001b[0msmallest_spread\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 946\u001b[0;31m \u001b[0mchi_dict\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mchi_dict\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 947\u001b[0m \u001b[0mchis\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m[\u001b[0m\u001b[0mchi_dict\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0mel\u001b[0m\u001b[0;34m]\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mel\u001b[0m \u001b[0;32min\u001b[0m \u001b[0munspec_els\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 948\u001b[0m \u001b[0mmaxdex\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mchis\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mindex\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mnp\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mmax\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mchis\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~/analytics/tutorials/analytics-perovskites-tolerance-factor/perovskites_tolerance_factor/PredictPerovskites.py\u001b[0m in \u001b[0;36mchi_dict\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 714\u001b[0m \u001b[0mcations\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcations\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 715\u001b[0m \u001b[0mchi_dict\u001b[0m \u001b[0;34m=\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--> 716\u001b[0;31m \u001b[0;32mwith\u001b[0m \u001b[0mopen\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'electronegativities.csv'\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;32mas\u001b[0m \u001b[0mf\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;32mfor\u001b[0m \u001b[0mline\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mf\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[0mline\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mline\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msplit\u001b[0m\u001b[0;34m(\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;31mFileNotFoundError\u001b[0m: [Errno 2] No such file or directory: 'electronegativities.csv'"
]
}
],
"source": [
"# if single, assign A/B and classify; if double, use given A/B and classify\n",
"\n",
......@@ -1986,6 +2011,44 @@
" else:\n",
" print('%s could not be charge-balanced...' % candidate)"
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {
"scrolled": false
},
"outputs": [
{
"ename": "FileNotFoundError",
"evalue": "[Errno 2] File ./TableS1.csv does not exist: './TableS1.csv'",
"output_type": "error",
"traceback": [
"\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
"\u001b[0;31mFileNotFoundError\u001b[0m Traceback (most recent call last)",
"\u001b[0;32m<ipython-input-2-d38e4acb6c40>\u001b[0m in \u001b[0;36m<module>\u001b[0;34m\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0mclf\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mPredictABX3\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m''\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcalibrate_tau\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m",
"\u001b[0;32m~/analytics/tutorials/analytics-perovskites-tolerance-factor/perovskites_tolerance_factor/PredictPerovskites.py\u001b[0m in \u001b[0;36mcalibrate_tau\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 448\u001b[0m \u001b[0mf_clf\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m'save_clf.p'\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 449\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0;32mnot\u001b[0m \u001b[0mos\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mpath\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mexists\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mf_clf\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--> 450\u001b[0;31m \u001b[0mdf\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mpd\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mread_csv\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'./TableS1.csv'\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 451\u001b[0m \u001b[0mdf\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m'tau'\u001b[0m\u001b[0;34m]\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m[\u001b[0m\u001b[0mPredictABX3\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mABX3\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mtau\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mABX3\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mdf\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mABX3\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mvalues\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 452\u001b[0m \u001b[0mX\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0my\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mdf\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m'tau'\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mvalues\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mreshape\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m-\u001b[0m\u001b[0;36m1\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;36m1\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mdf\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m'exp_label'\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mvalues\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
"\u001b[0;32m~/anaconda3/envs/sisso/lib/python3.8/site-packages/pandas/io/parsers.py\u001b[0m in \u001b[0;36mparser_f\u001b[0;34m(filepath_or_buffer, sep, delimiter, header, names, index_col, usecols, squeeze, prefix, mangle_dupe_cols, dtype, engine, converters, true_values, false_values, skipinitialspace, skiprows, skipfooter, nrows, na_values, keep_default_na, na_filter, verbose, skip_blank_lines, parse_dates, infer_datetime_format, keep_date_col, date_parser, dayfirst, cache_dates, iterator, chunksize, compression, thousands, decimal, lineterminator, quotechar, quoting, doublequote, escapechar, comment, encoding, dialect, error_bad_lines, warn_bad_lines, delim_whitespace, low_memory, memory_map, float_precision)\u001b[0m\n\u001b[1;32m 674\u001b[0m )\n\u001b[1;32m 675\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 676\u001b[0;31m \u001b[0;32mreturn\u001b[0m \u001b[0m_read\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mfilepath_or_buffer\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mkwds\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 677\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 678\u001b[0m \u001b[0mparser_f\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m__name__\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mname\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
"\u001b[0;32m~/anaconda3/envs/sisso/lib/python3.8/site-packages/pandas/io/parsers.py\u001b[0m in \u001b[0;36m_read\u001b[0;34m(filepath_or_buffer, kwds)\u001b[0m\n\u001b[1;32m 446\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 447\u001b[0m \u001b[0;31m# Create the parser.\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 448\u001b[0;31m \u001b[0mparser\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mTextFileReader\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mfp_or_buf\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mkwds\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 449\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 450\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0mchunksize\u001b[0m \u001b[0;32mor\u001b[0m \u001b[0miterator\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
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"\u001b[0;32mpandas/_libs/parsers.pyx\u001b[0m in \u001b[0;36mpandas._libs.parsers.TextReader.__cinit__\u001b[0;34m()\u001b[0m\n",
"\u001b[0;32mpandas/_libs/parsers.pyx\u001b[0m in \u001b[0;36mpandas._libs.parsers.TextReader._setup_parser_source\u001b[0;34m()\u001b[0m\n",
"\u001b[0;31mFileNotFoundError\u001b[0m: [Errno 2] File ./TableS1.csv does not exist: './TableS1.csv'"
]
}
],
"source": [
"clf = PredictABX3('').calibrate_tau\n"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
......
PredictPerovskites.py → perovskites_tolerance_factor/PredictPerovskites.py
View file @ 1a629640
......@@ -3,7 +3,7 @@ import pandas as pd
import os, json
fjson = 'Shannon_radii_dict.json'
if not os.path.exists(fjson):
from make_radii_dict import ionic_radii_dict as Shannon_dict
from perovskites_tolerance_factor.make_radii_dict import ionic_radii_dict as Shannon_dict
else:
with open(fjson) as f:
Shannon_dict = json.load(f)
......@@ -138,7 +138,7 @@ class PredictABX3(object):
"""
cations = self.cations
chi_dict = {}
with open('electronegativities.csv') as f:
with open('./electronegativities.csv') as f:
for line in f:
line = line.split(',')
if line[0] in cations:
......
perovskites_tolerance_factor/Shannon_radii_dict.json 0 → 100644
View file @ 1a629640
{"Ac": {"3": {"6": {"only_spin": 1.12}}}, "Ag": {"1": {"2": {"only_spin": 0.67}, "4": {"only_spin": 1.0}, "5": {"only_spin": 1.09}, "6": {"only_spin": 1.15}, "7": {"only_spin": 1.22}, "8": {"only_spin": 1.28}}, "2": {"4": {"only_spin": 0.79}, "6": {"only_spin": 0.94}}, "3": {"4": {"only_spin": 0.67}, "6": {"only_spin": 0.75}}}, "Al": {"3": {"4": {"only_spin": 0.39}, "5": {"only_spin": 0.48}, "6": {"only_spin": 0.535}}}, "Am": {"2": {"7": {"only_spin": 1.21}, "8": {"only_spin": 1.26}, "9": {"only_spin": 1.31}}, "3": {"6": {"only_spin": 0.975}, "8": {"only_spin": 1.09}}, "4": {"6": {"only_spin": 0.85}, "8": {"only_spin": 0.95}}}, "As": {"3": {"6": {"only_spin": 0.58}}, "5": {"4": {"only_spin": 0.335}, "6": {"only_spin": 0.46}}}, "At": {"7": {"6": {"only_spin": 0.62}}}, "Au": {"1": {"6": {"only_spin": 1.37}}, "3": {"4": {"only_spin": 0.68}, "6": {"only_spin": 0.85}}, "5": {"6": {"only_spin": 0.57}}}, "B": {"3": {"3": {"only_spin": 0.01}, "4": {"only_spin": 0.11}, "6": {"only_spin": 0.27}}}, "Ba": {"2": {"6": {"only_spin": 1.35}, "7": {"only_spin": 1.38}, "8": {"only_spin": 1.42}, "9": {"only_spin": 1.47}, "10": {"only_spin": 1.52}, "11": {"only_spin": 1.57}, "12": {"only_spin": 1.61}}}, "Be": {"2": {"3": {"only_spin": 0.16}, "4": {"only_spin": 0.27}, "6": {"only_spin": 0.45}}}, "Bi": {"3": {"5": {"only_spin": 0.96}, "6": {"only_spin": 1.03}, "8": {"only_spin": 1.17}}, "5": {"6": {"only_spin": 0.76}}}, "Bk": {"3": {"6": {"only_spin": 0.96}}, "4": {"6": {"only_spin": 0.83}, "8": {"only_spin": 0.93}}}, "Br": {"3": {"4": {"only_spin": 0.59}}, "5": {"3": {"only_spin": 0.31}}, "-1": {"6": {"only_spin": 1.96}}, "7": {"4": {"only_spin": 0.25}, "6": {"only_spin": 0.39}}}, "C": {"4": {"3": {"only_spin": -0.08}, "4": {"only_spin": 0.15}, "6": {"only_spin": 0.16}}}, "Ca": {"2": {"6": {"only_spin": 1.0}, "7": {"only_spin": 1.06}, "8": {"only_spin": 1.12}, "9": {"only_spin": 1.18}, "10": {"only_spin": 1.23}, "12": {"only_spin": 1.34}}}, "Cd": {"2": {"4": {"only_spin": 0.78}, "5": {"only_spin": 0.87}, "6": {"only_spin": 0.95}, "7": {"only_spin": 1.03}, "8": {"only_spin": 1.1}, "12": {"only_spin": 1.31}}}, "Ce": {"3": {"6": {"only_spin": 1.01}, "7": {"only_spin": 1.07}, "8": {"only_spin": 1.143}, "9": {"only_spin": 1.196}, "10": {"only_spin": 1.25}, "12": {"only_spin": 1.34}}, "4": {"6": {"only_spin": 0.87}, "8": {"only_spin": 0.97}, "10": {"only_spin": 1.07}, "12": {"only_spin": 1.14}}}, "Cf": {"3": {"6": {"only_spin": 0.95}}, "4": {"6": {"only_spin": 0.821}, "8": {"only_spin": 0.92}}}, "Cl": {"5": {"3": {"only_spin": 0.12}}, "-1": {"6": {"only_spin": 1.81}}, "7": {"4": {"only_spin": 0.08}, "6": {"only_spin": 0.27}}}, "Cm": {"3": {"4": {"only_spin": 0.97}}, "4": {"4": {"only_spin": 0.85}, "8": {"only_spin": 0.95}}}, "Co": {"2": {"4": {"HS": 0.58, "only_spin": 0.58}, "5": {"only_spin": 0.67}, "6": {"LS": 0.65, "HS": 0.745, "only_spin": 0.745}, "8": {"only_spin": 0.9}}, "3": {"6": {"LS": 0.545, "HS": 0.61, "only_spin": 0.61}}, "4": {"4": {"only_spin": 0.4}, "6": {"HS": 0.53, "only_spin": 0.53}}}, "Cr": {"2": {"6": {"LS": 0.73, "HS": 0.8, "only_spin": 0.8}}, "3": {"6": {"only_spin": 0.615}}, "4": {"4": {"only_spin": 0.41}, "6": {"only_spin": 0.55}}, "5": {"4": {"only_spin": 0.345}, "6": {"only_spin": 0.49}, "8": {"only_spin": 0.57}}, "6": {"4": {"only_spin": 0.26}, "6": {"only_spin": 0.44}}}, "Cs": {"1": {"6": {"only_spin": 1.67}, "8": {"only_spin": 1.74}, "9": {"only_spin": 1.78}, "10": {"only_spin": 1.81}, "11": {"only_spin": 1.85}, "12": {"only_spin": 1.88}}}, "Cu": {"1": {"2": {"only_spin": 0.46}, "4": {"only_spin": 0.6}, "6": {"only_spin": 0.77}}, "2": {"4": {"only_spin": 0.57}, "5": {"only_spin": 0.65}, "6": {"only_spin": 0.73}}, "3": {"6": {"LS": 0.54, "only_spin": 0.54}}}, "D": {"1": {"2": {"only_spin": -0.1}}}, "Dy": {"2": {"6": {"only_spin": 1.07}, "7": {"only_spin": 1.13}, "8": {"only_spin": 1.19}}, "3": {"6": {"only_spin": 0.912}, "7": {"only_spin": 0.97}, "8": {"only_spin": 1.0270000000000001}, "9": {"only_spin": 1.083}}}, "Er": {"3": {"6": {"only_spin": 0.89}, "7": {"only_spin": 0.945}, "8": {"only_spin": 1.004}, "9": {"only_spin": 1.062}}}, "Eu": {"2": {"6": {"only_spin": 1.17}, "7": {"only_spin": 1.2}, "8": {"only_spin": 1.25}, "9": {"only_spin": 1.3}, "10": {"only_spin": 1.35}}, "3": {"6": {"only_spin": 0.9470000000000001}, "7": {"only_spin": 1.01}, "8": {"only_spin": 1.0659999999999998}, "9": {"only_spin": 1.12}}}, "F": {"-1": {"2": {"only_spin": 1.285}, "3": {"only_spin": 1.3}, "4": {"only_spin": 1.31}, "6": {"only_spin": 1.33}}, "7": {"6": {"only_spin": 0.08}}}, "Fe": {"2": {"4": {"HS": 0.63, "only_spin": 0.63}, "6": {"LS": 0.61, "HS": 0.78, "only_spin": 0.78}, "8": {"HS": 0.92, "only_spin": 0.92}}, "3": {"4": {"HS": 0.49, "only_spin": 0.49}, "5": {"only_spin": 0.58}, "6": {"LS": 0.55, "HS": 0.645, "only_spin": 0.645}, "8": {"HS": 0.78, "only_spin": 0.78}}, "4": {"6": {"only_spin": 0.585}}, "6": {"4": {"only_spin": 0.25}}}, "Fr": {"1": {"6": {"only_spin": 1.8}}}, "Ga": {"3": {"4": {"only_spin": 0.47}, "5": {"only_spin": 0.55}, "6": {"only_spin": 0.62}}}, "Gd": {"3": {"6": {"only_spin": 0.938}, "7": {"only_spin": 1.0}, "8": {"only_spin": 1.053}, "9": {"only_spin": 1.107}}}, "Ge": {"2": {"6": {"only_spin": 0.73}}, "4": {"4": {"only_spin": 0.39}, "6": {"only_spin": 0.53}}}, "H": {"1": {"1": {"only_spin": -0.38}, "2": {"only_spin": -0.18}}}, "Hf": {"4": {"4": {"only_spin": 0.58}, "6": {"only_spin": 0.71}, "7": {"only_spin": 0.76}, "8": {"only_spin": 0.83}}}, "Hg": {"1": {"3": {"only_spin": 0.97}, "6": {"only_spin": 1.19}}, "2": {"2": {"only_spin": 0.69}, "4": {"only_spin": 0.96}, "6": {"only_spin": 1.02}, "8": {"only_spin": 1.14}}}, "Ho": {"3": {"6": {"only_spin": 0.9009999999999999}, "8": {"only_spin": 1.015}, "9": {"only_spin": 1.072}, "10": {"only_spin": 1.12}}}, "I": {"5": {"3": {"only_spin": 0.44}, "6": {"only_spin": 0.95}}, "-1": {"6": {"only_spin": 2.2}}, "7": {"4": {"only_spin": 0.42}, "6": {"only_spin": 0.53}}}, "In": {"3": {"4": {"only_spin": 0.62}, "6": {"only_spin": 0.8}, "8": {"only_spin": 0.92}}}, "Ir": {"3": {"6": {"only_spin": 0.68}}, "4": {"6": {"only_spin": 0.625}}, "5": {"6": {"only_spin": 0.57}}}, "K": {"1": {"4": {"only_spin": 1.37}, "6": {"only_spin": 1.38}, "7": {"only_spin": 1.46}, "8": {"only_spin": 1.51}, "9": {"only_spin": 1.55}, "10": {"only_spin": 1.59}, "12": {"only_spin": 1.64}}}, "La": {"3": {"6": {"only_spin": 1.032}, "7": {"only_spin": 1.1}, "8": {"only_spin": 1.16}, "9": {"only_spin": 1.216}, "10": {"only_spin": 1.27}, "12": {"only_spin": 1.36}}}, "Li": {"1": {"4": {"only_spin": 0.59}, "6": {"only_spin": 0.76}, "8": {"only_spin": 0.92}}}, "Lu": {"3": {"6": {"only_spin": 0.861}, "8": {"only_spin": 0.977}, "9": {"only_spin": 1.032}}}, "Mg": {"2": {"4": {"only_spin": 0.57}, "5": {"only_spin": 0.66}, "6": {"only_spin": 0.72}, "8": {"only_spin": 0.89}}}, "Mn": {"2": {"4": {"HS": 0.66, "only_spin": 0.66}, "5": {"HS": 0.75, "only_spin": 0.75}, "6": {"LS": 0.67, "HS": 0.83, "only_spin": 0.83}, "7": {"HS": 0.9, "only_spin": 0.9}, "8": {"only_spin": 0.96}}, "3": {"5": {"only_spin": 0.58}, "6": {"LS": 0.58, "HS": 0.645, "only_spin": 0.645}}, "4": {"4": {"only_spin": 0.39}, "6": {"only_spin": 0.53}}, "5": {"4": {"only_spin": 0.33}}, "6": {"4": {"only_spin": 0.255}}, "7": {"4": {"only_spin": 0.25}, "6": {"only_spin": 0.46}}}, "Mo": {"3": {"6": {"only_spin": 0.69}}, "4": {"6": {"only_spin": 0.65}}, "5": {"4": {"only_spin": 0.46}, "6": {"only_spin": 0.61}}, "6": {"4": {"only_spin": 0.41}, "5": {"only_spin": 0.5}, "6": {"only_spin": 0.59}, "7": {"only_spin": 0.73}}}, "N": {"5": {"3": {"only_spin": -0.10400000000000001}, "4": {"only_spin": 0.13}}, "3": {"6": {"only_spin": 0.16}}, "-3": {"4": {"only_spin": 1.46}}}, "Na": {"1": {"4": {"only_spin": 0.99}, "5": {"only_spin": 1.0}, "6": {"only_spin": 1.02}, "7": {"only_spin": 1.12}, "8": {"only_spin": 1.18}, "9": {"only_spin": 1.24}, "12": {"only_spin": 1.39}}}, "Nb": {"3": {"6": {"only_spin": 0.72}}, "4": {"6": {"only_spin": 0.68}, "8": {"only_spin": 0.79}}, "5": {"4": {"only_spin": 0.48}, "6": {"only_spin": 0.64}, "7": {"only_spin": 0.69}, "8": {"only_spin": 0.74}}}, "Nd": {"2": {"8": {"only_spin": 1.29}, "9": {"only_spin": 1.35}}, "3": {"6": {"only_spin": 0.983}, "8": {"only_spin": 1.109}, "9": {"only_spin": 1.163}, "12": {"only_spin": 1.27}}}, "Ni": {"2": {"4": {"only_spin": 0.55}, "5": {"only_spin": 0.63}, "6": {"only_spin": 0.69}}, "3": {"6": {"LS": 0.56, "HS": 0.6, "only_spin": 0.6}}, "4": {"6": {"LS": 0.48, "only_spin": 0.48}}}, "No": {"2": {"6": {"only_spin": 1.1}}}, "Np": {"2": {"6": {"only_spin": 1.1}}, "3": {"6": {"only_spin": 1.01}}, "4": {"6": {"only_spin": 0.87}, "8": {"only_spin": 0.98}}, "5": {"6": {"only_spin": 0.75}}, "6": {"6": {"only_spin": 0.72}}, "7": {"6": {"only_spin": 0.71}}}, "O": {"-2": {"2": {"only_spin": 1.35}, "3": {"only_spin": 1.36}, "4": {"only_spin": 1.38}, "6": {"only_spin": 1.4}, "8": {"only_spin": 1.42}}}, "Os": {"4": {"6": {"only_spin": 0.63}}, "5": {"6": {"only_spin": 0.575}}, "6": {"5": {"only_spin": 0.49}, "6": {"only_spin": 0.545}}, "7": {"6": {"only_spin": 0.525}}, "8": {"4": {"only_spin": 0.39}}}, "P": {"3": {"6": {"only_spin": 0.44}}, "5": {"4": {"only_spin": 0.17}, "5": {"only_spin": 0.29}, "6": {"only_spin": 0.38}}}, "Pa": {"3": {"6": {"only_spin": 1.04}}, "4": {"6": {"only_spin": 0.9}, "8": {"only_spin": 1.01}}, "5": {"6": {"only_spin": 0.78}, "8": {"only_spin": 0.91}, "9": {"only_spin": 0.95}}}, "Pb": {"2": {"4": {"only_spin": 0.98}, "6": {"only_spin": 1.19}, "7": {"only_spin": 1.23}, "8": {"only_spin": 1.29}, "9": {"only_spin": 1.35}, "10": {"only_spin": 1.4}, "11": {"only_spin": 1.45}, "12": {"only_spin": 1.49}}, "4": {"4": {"only_spin": 0.65}, "5": {"only_spin": 0.73}, "6": {"only_spin": 0.775}, "8": {"only_spin": 0.94}}}, "Pd": {"1": {"2": {"only_spin": 0.59}}, "2": {"4": {"only_spin": 0.64}, "6": {"only_spin": 0.86}}, "3": {"6": {"only_spin": 0.76}}, "4": {"6": {"only_spin": 0.615}}}, "Pm": {"3": {"6": {"only_spin": 0.97}, "8": {"only_spin": 1.093}, "9": {"only_spin": 1.1440000000000001}}}, "Po": {"4": {"6": {"only_spin": 0.94}, "8": {"only_spin": 1.08}}, "6": {"6": {"only_spin": 0.67}}}, "Pr": {"3": {"6": {"only_spin": 0.99}, "8": {"only_spin": 1.126}, "9": {"only_spin": 1.179}}, "4": {"6": {"only_spin": 0.85}, "8": {"only_spin": 0.96}}}, "Pt": {"2": {"4": {"only_spin": 0.6}, "6": {"only_spin": 0.8}}, "4": {"6": {"only_spin": 0.625}}, "5": {"6": {"only_spin": 0.57}}}, "Pu": {"3": {"6": {"only_spin": 1.0}}, "4": {"6": {"only_spin": 0.86}, "8": {"only_spin": 0.96}}, "5": {"6": {"only_spin": 0.74}}, "6": {"6": {"only_spin": 0.71}}}, "Ra": {"2": {"8": {"only_spin": 1.48}, "12": {"only_spin": 1.7}}}, "Rb": {"1": {"6": {"only_spin": 1.52}, "7": {"only_spin": 1.56}, "8": {"only_spin": 1.61}, "9": {"only_spin": 1.63}, "10": {"only_spin": 1.66}, "11": {"only_spin": 1.69}, "12": {"only_spin": 1.72}, "14": {"only_spin": 1.83}}}, "Re": {"4": {"6": {"only_spin": 0.63}}, "5": {"6": {"only_spin": 0.58}}, "6": {"6": {"only_spin": 0.55}}, "7": {"4": {"only_spin": 0.38}, "6": {"only_spin": 0.53}}}, "Rh": {"3": {"6": {"only_spin": 0.665}}, "4": {"6": {"only_spin": 0.6}}, "5": {"6": {"only_spin": 0.55}}}, "Ru": {"3": {"6": {"only_spin": 0.68}}, "4": {"6": {"only_spin": 0.62}}, "5": {"6": {"only_spin": 0.565}}, "7": {"4": {"only_spin": 0.38}}, "8": {"4": {"only_spin": 0.36}}}, "S": {"4": {"6": {"only_spin": 0.37}}, "-2": {"6": {"only_spin": 1.84}}, "6": {"4": {"only_spin": 0.12}, "6": {"only_spin": 0.29}}}, "Sb": {"3": {"4": {"only_spin": 0.74}, "5": {"only_spin": 0.8}, "6": {"only_spin": 0.76}}, "5": {"6": {"only_spin": 0.6}}}, "Sc": {"3": {"6": {"only_spin": 0.745}, "8": {"only_spin": 0.87}}}, "Se": {"4": {"6": {"only_spin": 0.5}}, "-2": {"6": {"only_spin": 1.98}}, "6": {"4": {"only_spin": 0.28}, "6": {"only_spin": 0.42}}}, "Si": {"4": {"4": {"only_spin": 0.26}, "6": {"only_spin": 0.4}}}, "Sm": {"2": {"7": {"only_spin": 1.22}, "8": {"only_spin": 1.27}, "9": {"only_spin": 1.32}}, "3": {"6": {"only_spin": 0.958}, "7": {"only_spin": 1.02}, "8": {"only_spin": 1.079}, "9": {"only_spin": 1.1320000000000001}, "12": {"only_spin": 1.24}}}, "Sn": {"2": {"6": {"only_spin": 1.15}}, "4": {"4": {"only_spin": 0.55}, "5": {"only_spin": 0.62}, "6": {"only_spin": 0.69}, "7": {"only_spin": 0.75}, "8": {"only_spin": 0.81}}}, "Sr": {"2": {"6": {"only_spin": 1.18}, "7": {"only_spin": 1.21}, "8": {"only_spin": 1.26}, "9": {"only_spin": 1.31}, "10": {"only_spin": 1.36}, "12": {"only_spin": 1.44}}}, "Ta": {"3": {"6": {"only_spin": 0.72}}, "4": {"6": {"only_spin": 0.68}}, "5": {"6": {"only_spin": 0.64}, "7": {"only_spin": 0.69}, "8": {"only_spin": 0.74}}}, "Tb": {"3": {"6": {"only_spin": 0.9229999999999999}, "7": {"only_spin": 0.98}, "8": {"only_spin": 1.04}, "9": {"only_spin": 1.095}}, "4": {"6": {"only_spin": 0.76}, "8": {"only_spin": 0.88}}}, "Tc": {"4": {"6": {"only_spin": 0.645}}, "5": {"6": {"only_spin": 0.6}}, "7": {"4": {"only_spin": 0.37}, "6": {"only_spin": 0.56}}}, "Te": {"4": {"3": {"only_spin": 0.52}, "4": {"only_spin": 0.66}, "6": {"only_spin": 0.97}}, "-2": {"6": {"only_spin": 2.21}}, "6": {"4": {"only_spin": 0.43}, "6": {"only_spin": 0.56}}}, "Th": {"4": {"6": {"only_spin": 0.94}, "8": {"only_spin": 1.05}, "9": {"only_spin": 1.09}, "10": {"only_spin": 1.13}, "11": {"only_spin": 1.18}, "12": {"only_spin": 1.21}}}, "Ti": {"2": {"6": {"only_spin": 0.86}}, "3": {"6": {"only_spin": 0.67}}, "4": {"4": {"only_spin": 0.42}, "5": {"only_spin": 0.51}, "6": {"only_spin": 0.605}, "8": {"only_spin": 0.74}}}, "Tl": {"1": {"6": {"only_spin": 1.5}, "8": {"only_spin": 1.59}, "12": {"only_spin": 1.7}}, "3": {"4": {"only_spin": 0.75}, "6": {"only_spin": 0.885}, "8": {"only_spin": 0.98}}}, "Tm": {"2": {"6": {"only_spin": 1.03}, "7": {"only_spin": 1.09}}, "3": {"6": {"only_spin": 0.88}, "8": {"only_spin": 0.9940000000000001}, "9": {"only_spin": 1.052}}}, "U": {"3": {"6": {"only_spin": 1.025}}, "4": {"6": {"only_spin": 0.89}, "7": {"only_spin": 0.95}, "8": {"only_spin": 1.0}, "9": {"only_spin": 1.05}, "12": {"only_spin": 1.17}}, "5": {"6": {"only_spin": 0.76}, "7": {"only_spin": 0.84}}, "6": {"2": {"only_spin": 0.45}, "4": {"only_spin": 0.52}, "6": {"only_spin": 0.73}, "7": {"only_spin": 0.81}, "8": {"only_spin": 0.86}}}, "V": {"2": {"6": {"only_spin": 0.79}}, "3": {"6": {"only_spin": 0.64}}, "4": {"5": {"only_spin": 0.53}, "6": {"only_spin": 0.58}, "8": {"only_spin": 0.72}}, "5": {"4": {"only_spin": 0.355}, "5": {"only_spin": 0.46}, "6": {"only_spin": 0.54}}}, "W": {"4": {"6": {"only_spin": 0.66}}, "5": {"6": {"only_spin": 0.62}}, "6": {"4": {"only_spin": 0.42}, "5": {"only_spin": 0.51}, "6": {"only_spin": 0.6}}}, "Xe": {"8": {"4": {"only_spin": 0.4}, "6": {"only_spin": 0.48}}}, "Y": {"3": {"6": {"only_spin": 0.9}, "7": {"only_spin": 0.96}, "8": {"only_spin": 1.0190000000000001}, "9": {"only_spin": 1.075}}}, "Yb": {"2": {"6": {"only_spin": 1.02}, "7": {"only_spin": 1.08}, "8": {"only_spin": 1.14}}, "3": {"6": {"only_spin": 0.868}, "7": {"only_spin": 0.925}, "8": {"only_spin": 0.985}, "9": {"only_spin": 1.042}}}, "Zn": {"2": {"4": {"only_spin": 0.6}, "5": {"only_spin": 0.68}, "6": {"only_spin": 0.74}, "8": {"only_spin": 0.9}}}, "Zr": {"4": {"4": {"only_spin": 0.59}, "5": {"only_spin": 0.66}, "6": {"only_spin": 0.72}, "7": {"only_spin": 0.78}, "8": {"only_spin": 0.84}, "9": {"only_spin": 0.89}}}, "Nh": {"1": {"6": {"only_spin": 1.46}}}, "Ha": {"1": {"6": {"only_spin": 2.16}}}, "Ma": {"1": {"6": {"only_spin": 2.17}}}, "Hy": {"1": {"6": {"only_spin": 2.17}}}, "Az": {"1": {"6": {"only_spin": 2.5}}}, "Fa": {"1": {"6": {"only_spin": 2.53}}}, "Im": {"1": {"6": {"only_spin": 2.58}}}, "Dm": {"1": {"6": {"only_spin": 2.72}}}, "Ea": {"1": {"6": {"only_spin": 2.74}}}, "Gu": {"1": {"6": {"only_spin": 2.78}}}, "Tn": {"1": {"6": {"only_spin": 2.92}}}, "Fo": {"-1": {"6": {"only_spin": 1.36}}}}
\ No newline at end of file
perovskites_tolerance_factor/TableS1.csv 0 → 100644
View file @ 1a629640
ABX3,exp_label,is_train,A,B,X,nA,nB,nX,rA (Ang),rB (Ang),rX (Ang),t,tau,t_pred,tau_pred,tau_prob
AgBrO3,-1.0,1,Ag,Br,O,1,5,-2,1.28,0.31,1.4,1.11,6.43,-1,-1,0.05
AgCdBr3,-1.0,1,Ag,Cd,Br,1,2,-1,1.28,0.95,1.96,0.79,5.58,-1,-1,0.12
PbAgBr3,-1.0,1,Pb,Ag,Br,2,1,-1,1.49,1.15,1.96,0.78,7.71,-1,-1,0.01
AgCaCl3,-1.0,1,Ag,Ca,Cl,1,2,-1,1.28,1.0,1.81,0.78,6.0,-1,-1,0.07
AgClO3,-1.0,1,Ag,Cl,O,1,5,-2,1.28,0.12,1.4,1.25,15.17,-1,-1,0.0
AgMgCl3,-1.0,1,Ag,Mg,Cl,1,2,-1,1.28,0.72,1.81,0.86,4.6,1,-1,0.34
AgSnCl3,-1.0,1,Ag,Sn,Cl,1,2,-1,1.28,1.15,1.81,0.74,10.97,-1,-1,0.0
AgCoF3,1.0,1,Ag,Co,F,1,2,-1,1.28,0.74,1.33,0.89,3.96,1,1,0.64
AgCuF3,1.0,1,Ag,Cu,F,1,2,-1,1.28,0.73,1.33,0.9,3.94,1,1,0.64
AgMgF3,1.0,1,Ag,Mg,F,1,2,-1,1.28,0.72,1.33,0.9,3.94,1,1,0.65
AgMnF3,1.0,1,Ag,Mn,F,1,2,-1,1.28,0.83,1.33,0.85,4.16,1,1,0.54
AgNiF3,1.0,1,Ag,Ni,F,1,2,-1,1.28,0.69,1.33,0.91,3.93,1,1,0.65
PbAgF3,-1.0,1,Pb,Ag,F,2,1,-1,1.49,1.15,1.33,0.8,7.16,-1,-1,0.02
AgZnF3,1.0,1,Ag,Zn,F,1,2,-1,1.28,0.74,1.33,0.89,3.95,1,1,0.64
AgNO3,-1.0,1,Ag,N,O,1,5,-2,1.28,0.13,1.4,1.24,14.07,-1,-1,0.0
AgNbO3,1.0,1,Ag,Nb,O,1,5,-2,1.28,0.64,1.4,0.93,4.07,1,1,0.58
AgPO3,-1.0,1,Ag,P,O,1,5,-2,1.28,0.38,1.4,1.06,5.46,-1,-1,0.13
AgSbO3,-1.0,1,Ag,Sb,O,1,5,-2,1.28,0.6,1.4,0.95,4.15,1,1,0.55
AgTaO3,1.0,1,Ag,Ta,O,1,5,-2,1.28,0.64,1.4,0.93,4.07,1,1,0.58
AgVO3,-1.0,1,Ag,V,O,1,5,-2,1.28,0.54,1.4,0.98,4.34,1,-1,0.46
AlBO3,-1.0,1,Al,B,O,3,3,-2,0.54,0.27,1.4,0.82,4.88,-1,-1,0.25
BiAlO3,1.0,1,Bi,Al,O,3,3,-2,1.17,0.54,1.4,0.94,2.0,1,1,0.97
CeAlO3,1.0,1,Ce,Al,O,3,3,-2,1.34,0.54,1.4,1.0,1.8,1,1,0.97
ErAlO3,1.0,1,Er,Al,O,3,3,-2,1.06,0.54,1.4,0.9,2.3,1,1,0.95
EuAlO3,1.0,1,Eu,Al,O,3,3,-2,1.12,0.54,1.4,0.92,2.12,1,1,0.96
FeAlO3,-1.0,1,Fe,Al,O,3,3,-2,0.78,0.54,1.4,0.8,5.22,-1,-1,0.17
LaAlO3,1.0,1,La,Al,O,3,3,-2,1.36,0.54,1.4,1.01,1.79,1,1,0.97
NdAlO3,1.0,1,Nd,Al,O,3,3,-2,1.27,0.54,1.4,0.98,1.85,1,1,0.97
PrAlO3,1.0,1,Pr,Al,O,3,3,-2,1.18,0.54,1.4,0.94,1.98,1,1,0.97
SmAlO3,1.0,1,Sm,Al,O,3,3,-2,1.24,0.54,1.4,0.96,1.89,1,1,0.97
TbAlO3,1.0,1,Tb,Al,O,3,3,-2,1.1,0.54,1.4,0.91,2.19,1,1,0.96
TmAlO3,1.0,1,Tm,Al,O,3,3,-2,1.05,0.54,1.4,0.9,2.34,1,1,0.95
YAlO3,1.0,1,Y,Al,O,3,3,-2,1.08,0.54,1.4,0.9,2.26,1,1,0.96
YbAlO3,1.0,1,Yb,Al,O,3,3,-2,1.04,0.54,1.4,0.89,2.38,1,1,0.95
BaAmO3,1.0,1,Ba,Am,O,2,4,-2,1.61,0.85,1.4,0.95,3.58,1,1,0.78
SrAmO3,1.0,1,Sr,Am,O,2,4,-2,1.44,0.85,1.4,0.89,4.07,1,1,0.58
AmVO3,1.0,1,Am,V,O,4,2,-2,0.95,0.79,1.4,0.76,11.85,-1,-1,0.0
LiAsO3,-1.0,1,Li,As,O,1,5,-2,0.92,0.46,1.4,0.88,4.93,1,-1,0.24
NaAsO3,-1.0,1,Na,As,O,1,5,-2,1.39,0.46,1.4,1.06,4.78,-1,-1,0.28
SbAsO3,-1.0,1,Sb,As,O,3,3,-2,0.76,0.58,1.4,0.77,7.96,-1,-1,0.01
CrBO3,-1.0,1,Cr,B,O,3,3,-2,0.62,0.27,1.4,0.85,4.49,1,-1,0.39
ErBO3,-1.0,1,Er,B,O,3,3,-2,1.06,0.27,1.4,1.04,4.8,1,-1,0.27
EuBO3,-1.0,1,Eu,B,O,3,3,-2,1.12,0.27,1.4,1.07,4.93,-1,-1,0.24
FeBO3,-1.0,1,Fe,B,O,3,3,-2,0.78,0.27,1.4,0.92,4.35,1,-1,0.45
GdBO3,-1.0,1,Gd,B,O,3,3,-2,1.11,0.27,1.4,1.06,4.9,-1,-1,0.25
HoBO3,-1.0,1,Ho,B,O,3,3,-2,1.12,0.27,1.4,1.07,4.93,-1,-1,0.24
InBO3,-1.0,1,In,B,O,3,3,-2,0.92,0.27,1.4,0.98,4.52,1,-1,0.38
LaBO3,-1.0,1,La,B,O,3,3,-2,1.36,0.27,1.4,1.17,5.53,-1,-1,0.12
ScBO3,-1.0,1,Sc,B,O,3,3,-2,0.87,0.27,1.4,0.96,4.45,1,-1,0.41
TmBO3,-1.0,1,Tm,B,O,3,3,-2,1.05,0.27,1.4,1.04,4.78,1,-1,0.28
VBO3,-1.0,1,V,B,O,3,3,-2,0.64,0.27,1.4,0.86,4.42,1,-1,0.42
YBO3,-1.0,1,Y,B,O,3,3,-2,1.08,0.27,1.4,1.05,4.83,1,-1,0.27
CsBaBr3,-1.0,1,Cs,Ba,Br,1,2,-1,1.88,1.35,1.96,0.82,4.66,-1,-1,0.32
KBaBr3,-1.0,1,K,Ba,Br,1,2,-1,1.64,1.35,1.96,0.77,6.69,-1,-1,0.03
BaNaBr3,-1.0,1,Ba,Na,Br,2,1,-1,1.61,1.02,1.96,0.85,4.84,1,-1,0.26
RbBaBr3,-1.0,1,Rb,Ba,Br,1,2,-1,1.72,1.35,1.96,0.79,5.71,-1,-1,0.1
BaCO3,-1.0,1,Ba,C,O,2,4,-2,1.61,0.16,1.4,1.36,13.47,-1,-1,0.0
BaCeO3,1.0,1,Ba,Ce,O,2,4,-2,1.61,0.87,1.4,0.94,3.62,1,1,0.76
CsBaCl3,-1.0,1,Cs,Ba,Cl,1,2,-1,1.88,1.35,1.81,0.83,4.55,1,-1,0.37
KBaCl3,-1.0,1,K,Ba,Cl,1,2,-1,1.64,1.35,1.81,0.77,6.58,-1,-1,0.04
BaLiCl3,-1.0,1,Ba,Li,Cl,2,1,-1,1.61,0.76,1.81,0.94,4.03,1,1,0.61
BaNaCl3,-1.0,1,Ba,Na,Cl,2,1,-1,1.61,1.02,1.81,0.85,4.69,1,-1,0.31
BaCoO3,-1.0,1,Ba,Co,O,2,4,-2,1.61,0.53,1.4,1.1,4.11,-1,1,0.57
BaCrO3,-1.0,1,Ba,Cr,O,2,4,-2,1.61,0.55,1.4,1.09,4.0,-1,1,0.62
CsBaF3,-1.0,1,Cs,Ba,F,1,2,-1,1.88,1.35,1.33,0.85,4.19,1,-1,0.53
KBaF3,-1.0,1,K,Ba,F,1,2,-1,1.64,1.35,1.33,0.78,6.23,-1,-1,0.06
BaGeO3,-1.0,1,Ba,Ge,O,2,4,-2,1.61,0.53,1.4,1.1,4.11,-1,1,0.57
BaHfO3,1.0,1,Ba,Hf,O,2,4,-2,1.61,0.71,1.4,1.01,3.51,1,1,0.8
BaIrO3,1.0,1,Ba,Ir,O,2,4,-2,1.61,0.62,1.4,1.05,3.68,1,1,0.74
BaMnO3,-1.0,1,Ba,Mn,O,2,4,-2,1.61,0.53,1.4,1.1,4.11,-1,1,0.57
BaMoO3,1.0,1,Ba,Mo,O,2,4,-2,1.61,0.65,1.4,1.04,3.62,1,1,0.77
BaNpO3,1.0,1,Ba,Np,O,2,4,-2,1.61,0.87,1.4,0.94,3.62,1,1,0.76
BaPaO3,1.0,1,Ba,Pa,O,2,4,-2,1.61,0.9,1.4,0.93,3.71,1,1,0.74
BaPbO3,1.0,1,Ba,Pb,O,2,4,-2,1.61,0.78,1.4,0.98,3.49,1,1,0.8
BaSiO3,-1.0,1,Ba,Si,O,2,4,-2,1.61,0.4,1.4,1.18,5.28,-1,-1,0.16
BaThO3,1.0,1,Ba,Th,O,2,4,-2,1.61,0.94,1.4,0.91,3.86,1,1,0.68
BaTiO3,1.0,1,Ba,Ti,O,2,4,-2,1.61,0.6,1.4,1.06,3.75,-1,1,0.72
BaUO3,1.0,1,Ba,U,O,2,4,-2,1.61,0.89,1.4,0.93,3.68,1,1,0.75
KBeCl3,-1.0,1,K,Be,Cl,1,2,-1,1.64,0.45,1.81,1.08,5.84,-1,-1,0.09
NaBeCl3,-1.0,1,Na,Be,Cl,1,2,-1,1.39,0.45,1.81,1.0,5.76,1,-1,0.09
RbBeCl3,-1.0,1,Rb,Be,Cl,1,2,-1,1.72,0.45,1.81,1.1,5.87,-1,-1,0.08
TlBeCl3,-1.0,1,Tl,Be,Cl,1,2,-1,1.7,0.45,1.81,1.1,5.86,-1,-1,0.08
CsBeF3,1.0,1,Cs,Be,F,1,2,-1,1.88,0.45,1.33,1.28,4.88,-1,-1,0.25
RbBeF3,-1.0,1,Rb,Be,F,1,2,-1,1.72,0.45,1.33,1.21,4.81,-1,-1,0.27
BiInO3,1.0,1,Bi,In,O,3,3,-2,1.17,0.8,1.4,0.83,4.29,1,-1,0.48
KBiO3,-1.0,1,K,Bi,O,1,5,-2,1.64,0.76,1.4,1.0,3.65,1,1,0.76
LiBiO3,-1.0,1,Li,Bi,O,1,5,-2,0.92,0.76,1.4,0.76,7.18,-1,-1,0.02
BiMnO3,1.0,1,Bi,Mn,O,3,3,-2,1.17,0.64,1.4,0.89,2.31,1,1,0.95
NaBiO3,-1.0,1,Na,Bi,O,1,5,-2,1.39,0.76,1.4,0.91,3.87,1,1,0.67