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Commit 2359a387 authored by Xiang Gao's avatar Xiang Gao Committed by Gao, Xiang
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torchani 0.1

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torchani/resources/ani-1x_dft_x8ens/train3/sae_linfit.dat 0 → 100644
View file @ 2359a387
H,0=-0.600952980000
C,1=-38.08316124000
N,2=-54.70775770000
O,3=-75.19446356000
torchani/resources/ani-1x_dft_x8ens/train3/tolerance.dat 0 → 100644
View file @ 2359a387
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torchani/resources/ani-1x_dft_x8ens/train4/cost.dat 0 → 100644
View file @ 2359a387
1 0.00465401 0.000606839 1.79769e+308 1.79769e+308 inf inf
2 0.000400463 0.000441165 1.79769e+308 1.79769e+308 inf inf
3 0.000249042 0.000304505 0.000441165 1.79769e+308 13.1802 inf
4 0.000174633 0.000239418 0.000304505 1.79769e+308 10.9501 inf
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8 0.000233648 0.000273904 0.000133982 1.79769e+308 7.26345 inf
9 0.000192636 0.000188153 0.000133982 1.79769e+308 7.26345 inf
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13 0.00197733 0.000313422 0.000129135 1.79769e+308 7.13088 inf
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15 0.000104575 0.000138188 0.000129135 1.79769e+308 7.13088 inf
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1136 5.77987e-06 1.76716e-05 1.56218e-05 1.79769e+308 2.4802 inf
1137 5.75297e-06 1.79119e-05 1.56218e-05 1.79769e+308 2.4802 inf
1138 5.72269e-06 1.77146e-05 1.56218e-05 1.79769e+308 2.4802 inf
1139 5.75309e-06 1.85166e-05 1.56218e-05 1.79769e+308 2.4802 inf
1140 5.79963e-06 1.79727e-05 1.56218e-05 1.79769e+308 2.4802 inf
1141 5.81666e-06 1.78418e-05 1.56218e-05 1.79769e+308 2.4802 inf
1142 5.81533e-06 1.76933e-05 1.56218e-05 1.79769e+308 2.4802 inf
1143 5.82682e-06 1.73959e-05 1.56218e-05 1.79769e+308 2.4802 inf
1144 5.83424e-06 1.7819e-05 1.56218e-05 1.79769e+308 2.4802 inf
1145 5.85244e-06 1.75212e-05 1.56218e-05 1.79769e+308 2.4802 inf
1146 5.81027e-06 1.73471e-05 1.56218e-05 1.79769e+308 2.4802 inf
1147 5.86973e-06 1.84167e-05 1.56218e-05 1.79769e+308 2.4802 inf
1148 5.86525e-06 1.90475e-05 1.56218e-05 1.79769e+308 2.4802 inf
1149 5.88201e-06 1.75986e-05 1.56218e-05 1.79769e+308 2.4802 inf
1150 5.93574e-06 1.84561e-05 1.56218e-05 1.79769e+308 2.4802 inf
1151 5.88908e-06 1.76217e-05 1.56218e-05 1.79769e+308 2.4802 inf
1152 5.83174e-06 1.78318e-05 1.56218e-05 1.79769e+308 2.4802 inf
1153 5.89915e-06 1.80306e-05 1.56218e-05 1.79769e+308 2.4802 inf
1154 5.88877e-06 1.65925e-05 1.56218e-05 1.79769e+308 2.4802 inf
1155 5.92349e-06 1.85168e-05 1.56218e-05 1.79769e+308 2.4802 inf
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1157 5.9283e-06 1.86608e-05 1.56218e-05 1.79769e+308 2.4802 inf
1158 5.89017e-06 1.93609e-05 1.56218e-05 1.79769e+308 2.4802 inf
1159 5.89827e-06 1.77873e-05 1.56218e-05 1.79769e+308 2.4802 inf
1160 5.91457e-06 1.83318e-05 1.56218e-05 1.79769e+308 2.4802 inf
1161 5.94208e-06 1.7322e-05 1.56218e-05 1.79769e+308 2.4802 inf
1162 5.98091e-06 1.79164e-05 1.56218e-05 1.79769e+308 2.4802 inf
1163 5.96311e-06 1.81751e-05 1.56218e-05 1.79769e+308 2.4802 inf
1164 5.9644e-06 1.82369e-05 1.56218e-05 1.79769e+308 2.4802 inf
1165 5.97787e-06 1.82452e-05 1.56218e-05 1.79769e+308 2.4802 inf
1166 5.97148e-06 1.80591e-05 1.56218e-05 1.79769e+308 2.4802 inf
1167 6.00137e-06 1.89391e-05 1.56218e-05 1.79769e+308 2.4802 inf
1168 5.99995e-06 1.84204e-05 1.56218e-05 1.79769e+308 2.4802 inf
1169 5.97216e-06 1.89201e-05 1.56218e-05 1.79769e+308 2.4802 inf
1170 6.08962e-06 1.96784e-05 1.56218e-05 1.79769e+308 2.4802 inf
1171 6.02698e-06 1.73623e-05 1.56218e-05 1.79769e+308 2.4802 inf
1172 6.02846e-06 1.83703e-05 1.56218e-05 1.79769e+308 2.4802 inf
1173 6.0263e-06 1.85216e-05 1.56218e-05 1.79769e+308 2.4802 inf
1174 6.03606e-06 1.85542e-05 1.56218e-05 1.79769e+308 2.4802 inf
1175 6.03995e-06 1.84142e-05 1.56218e-05 1.79769e+308 2.4802 inf
1176 6.03357e-06 2.00647e-05 1.56218e-05 1.79769e+308 2.4802 inf
1177 6.03888e-06 1.84703e-05 1.56218e-05 1.79769e+308 2.4802 inf
1178 6.01216e-06 1.78967e-05 1.56218e-05 1.79769e+308 2.4802 inf
1179 6.04583e-06 1.94088e-05 1.56218e-05 1.79769e+308 2.4802 inf
1180 6.09789e-06 2.05891e-05 1.56218e-05 1.79769e+308 2.4802 inf
1181 6.07789e-06 1.82703e-05 1.56218e-05 1.79769e+308 2.4802 inf
1182 6.0621e-06 1.76544e-05 1.56218e-05 1.79769e+308 2.4802 inf
1183 6.09814e-06 1.98589e-05 1.56218e-05 1.79769e+308 2.4802 inf
1184 6.12802e-06 2.06194e-05 1.56218e-05 1.79769e+308 2.4802 inf
1185 6.08424e-06 1.79088e-05 1.56218e-05 1.79769e+308 2.4802 inf
1186 6.10678e-06 1.92502e-05 1.56218e-05 1.79769e+308 2.4802 inf
1187 6.10685e-06 1.9286e-05 1.56218e-05 1.79769e+308 2.4802 inf
1188 6.08849e-06 1.83148e-05 1.56218e-05 1.79769e+308 2.4802 inf
1189 6.07746e-06 1.87623e-05 1.56218e-05 1.79769e+308 2.4802 inf
1190 6.14819e-06 1.92874e-05 1.56218e-05 1.79769e+308 2.4802 inf
1191 6.15976e-06 1.92235e-05 1.56218e-05 1.79769e+308 2.4802 inf
1192 6.17743e-06 1.90484e-05 1.56218e-05 1.79769e+308 2.4802 inf
1193 6.1227e-06 1.87934e-05 1.56218e-05 1.79769e+308 2.4802 inf
1194 6.12895e-06 1.8831e-05 1.56218e-05 1.79769e+308 2.4802 inf
1195 6.14931e-06 1.7675e-05 1.56218e-05 1.79769e+308 2.4802 inf
1196 6.12503e-06 1.91629e-05 1.56218e-05 1.79769e+308 2.4802 inf
1197 6.11411e-06 1.87374e-05 1.56218e-05 1.79769e+308 2.4802 inf
1198 6.16899e-06 1.92487e-05 1.56218e-05 1.79769e+308 2.4802 inf
1199 6.18821e-06 1.90706e-05 1.56218e-05 1.79769e+308 2.4802 inf
1200 6.19999e-06 1.88391e-05 1.56218e-05 1.79769e+308 2.4802 inf
1201 6.23802e-06 1.93258e-05 1.56218e-05 1.79769e+308 2.4802 inf
1202 6.27324e-06 1.95979e-05 1.56218e-05 1.79769e+308 2.4802 inf
1203 6.27021e-06 1.87518e-05 1.56218e-05 1.79769e+308 2.4802 inf
1204 6.22588e-06 1.81772e-05 1.56218e-05 1.79769e+308 2.4802 inf
1205 6.18848e-06 2.11153e-05 1.56218e-05 1.79769e+308 2.4802 inf
1206 6.1813e-06 2.02549e-05 1.56218e-05 1.79769e+308 2.4802 inf
1207 6.17518e-06 1.94725e-05 1.56218e-05 1.79769e+308 2.4802 inf
1208 6.23535e-06 1.99386e-05 1.56218e-05 1.79769e+308 2.4802 inf
1209 6.2044e-06 2.17681e-05 1.56218e-05 1.79769e+308 2.4802 inf
1210 6.15425e-06 1.75462e-05 1.56218e-05 1.79769e+308 2.4802 inf
1211 6.17152e-06 1.94178e-05 1.56218e-05 1.79769e+308 2.4802 inf
1212 6.2383e-06 1.84981e-05 1.56218e-05 1.79769e+308 2.4802 inf
1213 6.21833e-06 2.10234e-05 1.56218e-05 1.79769e+308 2.4802 inf
1214 6.24753e-06 1.83536e-05 1.56218e-05 1.79769e+308 2.4802 inf
1215 6.27634e-06 1.82248e-05 1.56218e-05 1.79769e+308 2.4802 inf
1216 6.20928e-06 1.87906e-05 1.56218e-05 1.79769e+308 2.4802 inf
1217 6.2298e-06 1.89092e-05 1.56218e-05 1.79769e+308 2.4802 inf
1218 6.25904e-06 1.8645e-05 1.56218e-05 1.79769e+308 2.4802 inf
1219 6.25687e-06 1.96335e-05 1.56218e-05 1.79769e+308 2.4802 inf
1220 6.27813e-06 1.88519e-05 1.56218e-05 1.79769e+308 2.4802 inf
1221 6.30273e-06 1.8266e-05 1.56218e-05 1.79769e+308 2.4802 inf
1222 6.23821e-06 2.02072e-05 1.56218e-05 1.79769e+308 2.4802 inf
1223 6.2204e-06 2.23838e-05 1.56218e-05 1.79769e+308 2.4802 inf
1224 6.25354e-06 1.93327e-05 1.56218e-05 1.79769e+308 2.4802 inf
1225 6.29562e-06 1.86022e-05 1.56218e-05 1.79769e+308 2.4802 inf
1226 6.21903e-06 1.91941e-05 1.56218e-05 1.79769e+308 2.4802 inf
1227 6.25596e-06 1.82687e-05 1.56218e-05 1.79769e+308 2.4802 inf
1228 6.2912e-06 1.86762e-05 1.56218e-05 1.79769e+308 2.4802 inf
1229 6.26488e-06 1.89195e-05 1.56218e-05 1.79769e+308 2.4802 inf
1230 6.43042e-06 1.93061e-05 1.56218e-05 1.79769e+308 2.4802 inf
1231 6.46227e-06 1.89709e-05 1.56218e-05 1.79769e+308 2.4802 inf
1232 6.48449e-06 1.95544e-05 1.56218e-05 1.79769e+308 2.4802 inf
1233 6.46777e-06 1.83277e-05 1.56218e-05 1.79769e+308 2.4802 inf
1234 6.49218e-06 1.89576e-05 1.56218e-05 1.79769e+308 2.4802 inf
1235 6.49839e-06 1.89968e-05 1.56218e-05 1.79769e+308 2.4802 inf
1236 6.53028e-06 1.93706e-05 1.56218e-05 1.79769e+308 2.4802 inf
1237 6.58837e-06 1.76435e-05 1.56218e-05 1.79769e+308 2.4802 inf
1238 6.55854e-06 1.77675e-05 1.56218e-05 1.79769e+308 2.4802 inf
1239 6.58154e-06 1.93418e-05 1.56218e-05 1.79769e+308 2.4802 inf
1240 6.6873e-06 1.94691e-05 1.56218e-05 1.79769e+308 2.4802 inf
1241 6.64929e-06 1.98314e-05 1.56218e-05 1.79769e+308 2.4802 inf
1242 6.66005e-06 1.92335e-05 1.56218e-05 1.79769e+308 2.4802 inf
1243 6.6653e-06 1.93572e-05 1.56218e-05 1.79769e+308 2.4802 inf
1244 6.6813e-06 1.99024e-05 1.56218e-05 1.79769e+308 2.4802 inf
1245 6.70154e-06 1.95159e-05 1.56218e-05 1.79769e+308 2.4802 inf
1246 6.73153e-06 1.96476e-05 1.56218e-05 1.79769e+308 2.4802 inf
1247 6.6702e-06 1.85027e-05 1.56218e-05 1.79769e+308 2.4802 inf
1248 6.72176e-06 1.93917e-05 1.56218e-05 1.79769e+308 2.4802 inf
1249 6.83308e-06 1.93388e-05 1.56218e-05 1.79769e+308 2.4802 inf
1250 6.79559e-06 1.93653e-05 1.56218e-05 1.79769e+308 2.4802 inf
1251 6.84866e-06 1.97978e-05 1.56218e-05 1.79769e+308 2.4802 inf
1252 6.8398e-06 1.9172e-05 1.56218e-05 1.79769e+308 2.4802 inf
1253 6.81616e-06 2.0055e-05 1.56218e-05 1.79769e+308 2.4802 inf
1254 6.84257e-06 2.01343e-05 1.56218e-05 1.79769e+308 2.4802 inf
1255 6.8043e-06 1.88377e-05 1.56218e-05 1.79769e+308 2.4802 inf
1256 6.86921e-06 1.99551e-05 1.56218e-05 1.79769e+308 2.4802 inf
1257 6.83435e-06 1.94832e-05 1.56218e-05 1.79769e+308 2.4802 inf
1258 6.9305e-06 1.97254e-05 1.56218e-05 1.79769e+308 2.4802 inf
1259 6.92779e-06 2.00589e-05 1.56218e-05 1.79769e+308 2.4802 inf
1260 6.95789e-06 1.90851e-05 1.56218e-05 1.79769e+308 2.4802 inf
1261 6.91455e-06 2.03511e-05 1.56218e-05 1.79769e+308 2.4802 inf
1262 6.93712e-06 1.9439e-05 1.56218e-05 1.79769e+308 2.4802 inf
1263 7.00238e-06 2.00604e-05 1.56218e-05 1.79769e+308 2.4802 inf
1264 6.94159e-06 2.07485e-05 1.56218e-05 1.79769e+308 2.4802 inf
1265 6.96009e-06 1.99453e-05 1.56218e-05 1.79769e+308 2.4802 inf
1266 6.96199e-06 2.116e-05 1.56218e-05 1.79769e+308 2.4802 inf
1267 7.00836e-06 2.30915e-05 1.56218e-05 1.79769e+308 2.4802 inf
1268 6.9464e-06 2.07235e-05 1.56218e-05 1.79769e+308 2.4802 inf
1269 7.05071e-06 1.95443e-05 1.56218e-05 1.79769e+308 2.4802 inf
1270 7.01835e-06 1.95638e-05 1.56218e-05 1.79769e+308 2.4802 inf
1271 7.11681e-06 2.01123e-05 1.56218e-05 1.79769e+308 2.4802 inf
1272 7.05028e-06 2.09529e-05 1.56218e-05 1.79769e+308 2.4802 inf
1273 7.0145e-06 1.90412e-05 1.56218e-05 1.79769e+308 2.4802 inf
1274 7.02593e-06 1.98107e-05 1.56218e-05 1.79769e+308 2.4802 inf
1275 7.12952e-06 2.11944e-05 1.56218e-05 1.79769e+308 2.4802 inf
1276 7.15968e-06 2.06956e-05 1.56218e-05 1.79769e+308 2.4802 inf
1277 7.16737e-06 1.92106e-05 1.56218e-05 1.79769e+308 2.4802 inf
1278 7.14529e-06 1.92739e-05 1.56218e-05 1.79769e+308 2.4802 inf
1279 7.19605e-06 2.19348e-05 1.56218e-05 1.79769e+308 2.4802 inf
1280 7.23281e-06 1.98648e-05 1.56218e-05 1.79769e+308 2.4802 inf
1281 7.26076e-06 1.8662e-05 1.56218e-05 1.79769e+308 2.4802 inf
1282 7.15939e-06 1.96355e-05 1.56218e-05 1.79769e+308 2.4802 inf
1283 7.23295e-06 2.07455e-05 1.56218e-05 1.79769e+308 2.4802 inf
1284 7.23014e-06 2.10251e-05 1.56218e-05 1.79769e+308 2.4802 inf
1285 7.18066e-06 1.88807e-05 1.56218e-05 1.79769e+308 2.4802 inf
1286 7.21275e-06 2.03783e-05 1.56218e-05 1.79769e+308 2.4802 inf
1287 7.22166e-06 2.06174e-05 1.56218e-05 1.79769e+308 2.4802 inf
1288 7.28187e-06 2.10247e-05 1.56218e-05 1.79769e+308 2.4802 inf
1289 7.29778e-06 2.08657e-05 1.56218e-05 1.79769e+308 2.4802 inf
1290 7.24589e-06 2.12471e-05 1.56218e-05 1.79769e+308 2.4802 inf
1291 7.27546e-06 2.10896e-05 1.56218e-05 1.79769e+308 2.4802 inf
1292 7.28066e-06 2.04205e-05 1.56218e-05 1.79769e+308 2.4802 inf
1293 7.2643e-06 2.03751e-05 1.56218e-05 1.79769e+308 2.4802 inf
1294 7.35968e-06 2.04441e-05 1.56218e-05 1.79769e+308 2.4802 inf
1295 7.40833e-06 2.01888e-05 1.56218e-05 1.79769e+308 2.4802 inf
1296 7.35063e-06 1.95667e-05 1.56218e-05 1.79769e+308 2.4802 inf
1297 7.3268e-06 2.12191e-05 1.56218e-05 1.79769e+308 2.4802 inf
1298 7.37821e-06 2.12652e-05 1.56218e-05 1.79769e+308 2.4802 inf
1299 7.3705e-06 2.16704e-05 1.56218e-05 1.79769e+308 2.4802 inf
1300 7.4511e-06 2.21483e-05 1.56218e-05 1.79769e+308 2.4802 inf
1301 7.37651e-06 2.21499e-05 1.56218e-05 1.79769e+308 2.4802 inf
1302 7.41477e-06 1.98081e-05 1.56218e-05 1.79769e+308 2.4802 inf
1303 7.42615e-06 2.02739e-05 1.56218e-05 1.79769e+308 2.4802 inf
1304 7.51952e-06 2.22591e-05 1.56218e-05 1.79769e+308 2.4802 inf
1305 7.3336e-06 2.02072e-05 1.56218e-05 1.79769e+308 2.4802 inf
1306 7.39563e-06 2.06638e-05 1.56218e-05 1.79769e+308 2.4802 inf
1307 7.4096e-06 2.14467e-05 1.56218e-05 1.79769e+308 2.4802 inf
1308 7.4691e-06 2.14991e-05 1.56218e-05 1.79769e+308 2.4802 inf
1309 7.49463e-06 2.35832e-05 1.56218e-05 1.79769e+308 2.4802 inf
1310 7.5172e-06 2.05992e-05 1.56218e-05 1.79769e+308 2.4802 inf
1311 7.42166e-06 2.10397e-05 1.56218e-05 1.79769e+308 2.4802 inf
1312 7.56168e-06 2.1159e-05 1.56218e-05 1.79769e+308 2.4802 inf
1313 7.46553e-06 2.01997e-05 1.56218e-05 1.79769e+308 2.4802 inf
1314 7.42306e-06 1.98557e-05 1.56218e-05 1.79769e+308 2.4802 inf
1315 7.44093e-06 2.2496e-05 1.56218e-05 1.79769e+308 2.4802 inf
1316 7.56916e-06 2.20081e-05 1.56218e-05 1.79769e+308 2.4802 inf
1317 7.64377e-06 2.04079e-05 1.56218e-05 1.79769e+308 2.4802 inf
1318 7.57827e-06 2.24509e-05 1.56218e-05 1.79769e+308 2.4802 inf
1319 7.59579e-06 2.45174e-05 1.56218e-05 1.79769e+308 2.4802 inf
1320 7.65689e-06 2.26422e-05 1.56218e-05 1.79769e+308 2.4802 inf
1321 7.69839e-06 2.16508e-05 1.56218e-05 1.79769e+308 2.4802 inf
1322 7.60346e-06 2.1255e-05 1.56218e-05 1.79769e+308 2.4802 inf
1323 7.60504e-06 2.10448e-05 1.56218e-05 1.79769e+308 2.4802 inf
1324 7.59541e-06 2.13166e-05 1.56218e-05 1.79769e+308 2.4802 inf
1325 7.62414e-06 2.19538e-05 1.56218e-05 1.79769e+308 2.4802 inf
1326 7.61891e-06 2.20678e-05 1.56218e-05 1.79769e+308 2.4802 inf
1327 7.56099e-06 2.07546e-05 1.56218e-05 1.79769e+308 2.4802 inf
1328 7.68031e-06 2.03501e-05 1.56218e-05 1.79769e+308 2.4802 inf
1329 7.60423e-06 2.12785e-05 1.56218e-05 1.79769e+308 2.4802 inf
1330 7.94458e-06 2.01453e-05 1.56218e-05 1.79769e+308 2.4802 inf
1331 7.95125e-06 2.07384e-05 1.56218e-05 1.79769e+308 2.4802 inf
1332 8.25735e-06 2.04703e-05 1.56218e-05 1.79769e+308 2.4802 inf
1333 8.16768e-06 2.10538e-05 1.56218e-05 1.79769e+308 2.4802 inf
1334 8.13446e-06 2.08658e-05 1.56218e-05 1.79769e+308 2.4802 inf
1335 8.2946e-06 2.11782e-05 1.56218e-05 1.79769e+308 2.4802 inf
1336 8.26753e-06 2.05744e-05 1.56218e-05 1.79769e+308 2.4802 inf
1337 8.30493e-06 2.01793e-05 1.56218e-05 1.79769e+308 2.4802 inf
1338 8.37419e-06 2.14223e-05 1.56218e-05 1.79769e+308 2.4802 inf
1339 8.30524e-06 2.05289e-05 1.56218e-05 1.79769e+308 2.4802 inf
1340 8.31184e-06 2.11772e-05 1.56218e-05 1.79769e+308 2.4802 inf
1341 8.32343e-06 2.18395e-05 1.56218e-05 1.79769e+308 2.4802 inf
1342 8.37973e-06 2.11746e-05 1.56218e-05 1.79769e+308 2.4802 inf
1343 8.55883e-06 2.15417e-05 1.56218e-05 1.79769e+308 2.4802 inf
1344 8.47989e-06 2.08017e-05 1.56218e-05 1.79769e+308 2.4802 inf
1345 8.51061e-06 2.10859e-05 1.56218e-05 1.79769e+308 2.4802 inf
1346 8.58234e-06 2.20454e-05 1.56218e-05 1.79769e+308 2.4802 inf
1347 8.52549e-06 2.17223e-05 1.56218e-05 1.79769e+308 2.4802 inf
1348 8.46486e-06 1.99565e-05 1.56218e-05 1.79769e+308 2.4802 inf
1349 8.5664e-06 2.21079e-05 1.56218e-05 1.79769e+308 2.4802 inf
1350 8.65277e-06 2.19305e-05 1.56218e-05 1.79769e+308 2.4802 inf
1351 8.64782e-06 2.21269e-05 1.56218e-05 1.79769e+308 2.4802 inf
1352 8.74295e-06 2.20645e-05 1.56218e-05 1.79769e+308 2.4802 inf
1353 8.71905e-06 2.32339e-05 1.56218e-05 1.79769e+308 2.4802 inf
1354 8.74829e-06 2.09511e-05 1.56218e-05 1.79769e+308 2.4802 inf
1355 8.75671e-06 2.26368e-05 1.56218e-05 1.79769e+308 2.4802 inf
1356 8.87878e-06 2.20972e-05 1.56218e-05 1.79769e+308 2.4802 inf
1357 8.71734e-06 2.19226e-05 1.56218e-05 1.79769e+308 2.4802 inf
1358 8.86264e-06 2.24263e-05 1.56218e-05 1.79769e+308 2.4802 inf
1359 8.88767e-06 2.17594e-05 1.56218e-05 1.79769e+308 2.4802 inf
1360 8.99876e-06 2.58186e-05 1.56218e-05 1.79769e+308 2.4802 inf
1361 9.08248e-06 2.20079e-05 1.56218e-05 1.79769e+308 2.4802 inf
1362 8.87514e-06 2.13485e-05 1.56218e-05 1.79769e+308 2.4802 inf
1363 8.86093e-06 2.16555e-05 1.56218e-05 1.79769e+308 2.4802 inf
1364 8.9143e-06 2.23046e-05 1.56218e-05 1.79769e+308 2.4802 inf
1365 8.99848e-06 2.19473e-05 1.56218e-05 1.79769e+308 2.4802 inf
1366 9.10356e-06 2.39176e-05 1.56218e-05 1.79769e+308 2.4802 inf
1367 9.03719e-06 2.34881e-05 1.56218e-05 1.79769e+308 2.4802 inf
1368 8.98011e-06 2.29007e-05 1.56218e-05 1.79769e+308 2.4802 inf
1369 9.06791e-06 2.33796e-05 1.56218e-05 1.79769e+308 2.4802 inf
1370 9.26579e-06 2.18859e-05 1.56218e-05 1.79769e+308 2.4802 inf
1371 9.11403e-06 2.1287e-05 1.56218e-05 1.79769e+308 2.4802 inf
1372 9.26338e-06 2.28177e-05 1.56218e-05 1.79769e+308 2.4802 inf
1373 9.11409e-06 2.3437e-05 1.56218e-05 1.79769e+308 2.4802 inf
1374 9.1117e-06 2.1933e-05 1.56218e-05 1.79769e+308 2.4802 inf
1375 9.0717e-06 2.28342e-05 1.56218e-05 1.79769e+308 2.4802 inf
1376 9.20656e-06 2.2311e-05 1.56218e-05 1.79769e+308 2.4802 inf
1377 9.24168e-06 2.26442e-05 1.56218e-05 1.79769e+308 2.4802 inf
1378 9.17158e-06 2.39467e-05 1.56218e-05 1.79769e+308 2.4802 inf
1379 9.31936e-06 2.18399e-05 1.56218e-05 1.79769e+308 2.4802 inf
1380 9.38991e-06 2.31776e-05 1.56218e-05 1.79769e+308 2.4802 inf
1381 9.53773e-06 2.28147e-05 1.56218e-05 1.79769e+308 2.4802 inf
1382 9.28233e-06 2.29829e-05 1.56218e-05 1.79769e+308 2.4802 inf
1383 9.49618e-06 2.35039e-05 1.56218e-05 1.79769e+308 2.4802 inf
1384 9.45666e-06 2.3518e-05 1.56218e-05 1.79769e+308 2.4802 inf
1385 9.4746e-06 2.21098e-05 1.56218e-05 1.79769e+308 2.4802 inf
1386 9.34374e-06 2.23946e-05 1.56218e-05 1.79769e+308 2.4802 inf
1387 9.48935e-06 2.35318e-05 1.56218e-05 1.79769e+308 2.4802 inf
1388 9.68959e-06 2.30972e-05 1.56218e-05 1.79769e+308 2.4802 inf
1389 9.52254e-06 2.29383e-05 1.56218e-05 1.79769e+308 2.4802 inf
1390 9.42599e-06 2.27793e-05 1.56218e-05 1.79769e+308 2.4802 inf
1391 9.57568e-06 2.32779e-05 1.56218e-05 1.79769e+308 2.4802 inf
1392 9.49563e-06 2.3804e-05 1.56218e-05 1.79769e+308 2.4802 inf
1393 9.46011e-06 2.45349e-05 1.56218e-05 1.79769e+308 2.4802 inf
1394 9.56761e-06 2.26491e-05 1.56218e-05 1.79769e+308 2.4802 inf
1395 9.73886e-06 2.4209e-05 1.56218e-05 1.79769e+308 2.4802 inf
1396 9.7838e-06 2.34902e-05 1.56218e-05 1.79769e+308 2.4802 inf
1397 9.6957e-06 2.4591e-05 1.56218e-05 1.79769e+308 2.4802 inf
1398 9.57917e-06 2.23305e-05 1.56218e-05 1.79769e+308 2.4802 inf
1399 9.53415e-06 2.26453e-05 1.56218e-05 1.79769e+308 2.4802 inf
1400 9.6755e-06 2.27007e-05 1.56218e-05 1.79769e+308 2.4802 inf
1401 9.56147e-06 2.18454e-05 1.56218e-05 1.79769e+308 2.4802 inf
1402 9.75048e-06 2.50327e-05 1.56218e-05 1.79769e+308 2.4802 inf
1403 9.75002e-06 2.39439e-05 1.56218e-05 1.79769e+308 2.4802 inf
1404 9.61634e-06 2.43644e-05 1.56218e-05 1.79769e+308 2.4802 inf
1405 9.72905e-06 2.41106e-05 1.56218e-05 1.79769e+308 2.4802 inf
1406 9.84529e-06 2.22815e-05 1.56218e-05 1.79769e+308 2.4802 inf
1407 9.76129e-06 2.21139e-05 1.56218e-05 1.79769e+308 2.4802 inf
1408 9.74137e-06 2.31397e-05 1.56218e-05 1.79769e+308 2.4802 inf
1409 9.77909e-06 2.36963e-05 1.56218e-05 1.79769e+308 2.4802 inf
1410 9.74532e-06 2.44152e-05 1.56218e-05 1.79769e+308 2.4802 inf
1411 9.89701e-06 2.60479e-05 1.56218e-05 1.79769e+308 2.4802 inf
1412 9.9251e-06 2.39712e-05 1.56218e-05 1.79769e+308 2.4802 inf
1413 9.96036e-06 2.39749e-05 1.56218e-05 1.79769e+308 2.4802 inf
1414 1.0092e-05 2.45096e-05 1.56218e-05 1.79769e+308 2.4802 inf
1415 9.92005e-06 2.5574e-05 1.56218e-05 1.79769e+308 2.4802 inf
1416 9.88235e-06 2.32054e-05 1.56218e-05 1.79769e+308 2.4802 inf
1417 1.00365e-05 2.59336e-05 1.56218e-05 1.79769e+308 2.4802 inf
1418 1.01377e-05 2.42245e-05 1.56218e-05 1.79769e+308 2.4802 inf
1419 9.90851e-06 2.56981e-05 1.56218e-05 1.79769e+308 2.4802 inf
1420 1.01056e-05 2.38412e-05 1.56218e-05 1.79769e+308 2.4802 inf
1421 9.92052e-06 2.45492e-05 1.56218e-05 1.79769e+308 2.4802 inf
1422 9.94489e-06 2.60351e-05 1.56218e-05 1.79769e+308 2.4802 inf
1423 1.00365e-05 2.36665e-05 1.56218e-05 1.79769e+308 2.4802 inf
1424 1.00684e-05 2.35422e-05 1.56218e-05 1.79769e+308 2.4802 inf
1425 1.02066e-05 2.50098e-05 1.56218e-05 1.79769e+308 2.4802 inf
1426 1.02655e-05 2.3405e-05 1.56218e-05 1.79769e+308 2.4802 inf
1427 1.03341e-05 2.36237e-05 1.56218e-05 1.79769e+308 2.4802 inf
1428 1.03419e-05 2.41894e-05 1.56218e-05 1.79769e+308 2.4802 inf
1429 1.02542e-05 2.55786e-05 1.56218e-05 1.79769e+308 2.4802 inf
torchani/resources/ani-1x_dft_x8ens/train4/inputtrain.ipt 0 → 100644
View file @ 2359a387
!InputFile for Force Prediction Network
sflparamsfile=rHCNO-5.2R_16-3.5A_a4-8.params
ntwkStoreDir=networks/
atomEnergyFile=sae_linfit.dat
nmax=0! Maximum number of iterations (0 = inf)
tolr=100! Tolerance - early stopping
emult=0.5!Multiplier by eta after tol switch
eta=0.001! Eta -- Learning rate
tcrit=1.0E-5! Eta termination criterion
tmax=0! Maximum time (0 = inf)
tbtchsz=2560
vbtchsz=2560
gpuid=0
ntwshr=0
nkde=2
energy=1
force=0
fmult=0.0
pbc=0
cmult =0.001
runtype=ANNP_CREATE_HDNN_AND_TRAIN!Create and train a HDN network
network_setup {
inputsize=384;
atom_net H $
layer [
nodes=160;
activation=9;
type=0;
l2norm=1;
l2valu=0.0001;
]
layer [
nodes=128;
activation=9;
type=0;
l2norm=1;
l2valu=0.00001;
]
layer [
nodes=96;
activation=9;
type=0;
l2norm=1;
l2valu=0.000001;
]
layer [
nodes=1;
activation=6;
type=0;
]
$
atom_net C $
layer [
nodes=144;
activation=9;
type=0;
l2norm=1;
l2valu=0.0001;
]
layer [
nodes=112;
activation=9;
type=0;
l2norm=1;
l2valu=0.00001;
]
layer [
nodes=96;
activation=9;
type=0;
l2norm=1;
l2valu=0.000001;
]
layer [
nodes=1;
activation=6;
type=0;
]
$
atom_net N $
layer [
nodes=128;
activation=9;
type=0;
l2norm=1;
l2valu=0.0001;
]
layer [
nodes=112;
activation=9;
type=0;
l2norm=1;
l2valu=0.00001;
]
layer [
nodes=96;
activation=9;
type=0;
l2norm=1;
l2valu=0.000001;
]
layer [
nodes=1;
activation=6;
type=0;
]
$
atom_net O $
layer [
nodes=128;
activation=9;
type=0;
l2norm=1;
l2valu=0.0001;
]
layer [
nodes=112;
activation=9;
type=0;
l2norm=1;
l2valu=0.00001;
]
layer [
nodes=96;
activation=9;
type=0;
l2norm=1;
l2valu=0.000001;
]
layer [
nodes=1;
activation=6;
type=0;
]
$
}
adptlrn=OFF ! Adaptive learning (OFF,RMSPROP)
decrate=0.9 !Decay rate of RMSPROP
moment=ADAM! Turn on momentum or nesterov momentum (OFF,CNSTTEMP,TMANNEAL,REGULAR,NESTEROV)
mu=0.99 ! Mu factor for momentum
torchani/resources/ani-1x_dft_x8ens/train4/networks/ANN-C.nnf-l4.wparam 0 → 100644
View file @ 2359a387
Z=G
4X8T#9&wf=np\=8=9P4TR'=B̵D$(<̶ȫSoA@9ԸGѼ8+qշk!7`<BF=8<i69Z594=o088=-`6=;m898͂89#-=9j{-a+k88^8׽>gl=A >sv8,ϸgPQ=l\Ɗ88=uIa*)꛸w8Ƹ"={8X6"3 788`=h<N 78ڇ+=gKuya佉9<U𽺫=˅C4*#
7
\ No newline at end of file
torchani/resources/ani-1x_dft_x8ens/train4/networks/ANN-H.nnf-l1.bparam 0 → 100644
View file @ 2359a387
m2Ln Ř8)¸6&919uO˹&[Ը,5jJIF;=fr9r>47L5ֹ?9[Crjݵ8kθD $t/972*iϸK[L8|>޹*UEp߷~QI [Z9rD9m69Jw!8V{.95#z 9/ӹH{8{IԴZh4_97c8[7a8׷Ӟn&"_9%IڸR븹`o]_mՔPJ l9)dwC-89߹\)S 9_68bg98œ-{
\wTY28'2u%j\=C8gZI*pU~=/C=8,_.R8~
!:v~Ĝ&DuŰrv2nrg9CBNS ,O!9q(
ݔ9M8-ȷٸ668^28[SRSŸ%(W [Nx9ظCt8)]c(g7<M@ ]*]Zg6C8
\ No newline at end of file
torchani/resources/ani-1x_dft_x8ens/train4/networks/ANN-H.nnf-l3.bparam 0 → 100644
View file @ 2359a387
J`:8
g1{Z-8p97e *y ë+6 m}:Mbڹ6k+c8*uݸRWCIzl.^v8M}-D~4:H1]h\T8wq|<f7}+O"EC⹨"Ფ|w5͟8V+j>Y59 >o#抸 +F"i6E᯹s1@Զ5I1v췢u1Wl¸#閸]zP-<8l5 Y
\ No newline at end of file
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