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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/train1/networks/ANN-N.nnf-l3.bparam 0 → 100644
View file @ 2359a387
9T=s̶0H}/NjԸuZu77,~ӷB҈P7 {|BEWܳU6ϸ9pBIܶ18_{׹CC7y.etֹjz.6s!S7Ĺ7ZjnQϸ|3oXC8 E /Bd),817蜷"7pXjAP˹t`s&W^Tͺxk ﷗-u[
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torchani/resources/ani-1x_dft_x8ens/train1/output.opt 0 → 100644
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torchani/resources/ani-1x_dft_x8ens/train1/rHCNO-5.2R_16-3.5A_a4-8.params 0 → 100644
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TM = 1
Rcr = 5.2000e+00
Rca = 3.5000e+00
EtaR = [1.6000000e+01]
ShfR = [9.0000000e-01,1.1687500e+00,1.4375000e+00,1.7062500e+00,1.9750000e+00,2.2437500e+00,2.5125000e+00,2.7812500e+00,3.0500000e+00,3.3187500e+00,3.5875000e+00,3.8562500e+00,4.1250000e+00,4.3937500e+00,4.6625000e+00,4.9312500e+00]
Zeta = [3.2000000e+01]
ShfZ = [1.9634954e-01,5.8904862e-01,9.8174770e-01,1.3744468e+00,1.7671459e+00,2.1598449e+00,2.5525440e+00,2.9452431e+00]
EtaA = [8.0000000e+00]
ShfA = [9.0000000e-01,1.5500000e+00,2.2000000e+00,2.8500000e+00]
Atyp = [H,C,N,O]
torchani/resources/ani-1x_dft_x8ens/train1/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/train1/tolerance.dat 0 → 100644
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torchani/resources/ani-1x_dft_x8ens/train2/cost.dat 0 → 100644
View file @ 2359a387
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1367 7.50515e-06 2.08034e-05 1.59084e-05 1.79769e+308 2.50284 inf
1368 7.51724e-06 2.09074e-05 1.59084e-05 1.79769e+308 2.50284 inf
1369 7.51061e-06 2.24367e-05 1.59084e-05 1.79769e+308 2.50284 inf
1370 7.4817e-06 2.15171e-05 1.59084e-05 1.79769e+308 2.50284 inf
1371 7.56256e-06 2.14692e-05 1.59084e-05 1.79769e+308 2.50284 inf
1372 7.55051e-06 2.08362e-05 1.59084e-05 1.79769e+308 2.50284 inf
1373 7.48979e-06 2.17216e-05 1.59084e-05 1.79769e+308 2.50284 inf
1374 7.55095e-06 2.06509e-05 1.59084e-05 1.79769e+308 2.50284 inf
1375 7.53335e-06 2.35911e-05 1.59084e-05 1.79769e+308 2.50284 inf
1376 7.63715e-06 2.10476e-05 1.59084e-05 1.79769e+308 2.50284 inf
1377 7.53618e-06 2.09184e-05 1.59084e-05 1.79769e+308 2.50284 inf
1378 7.5351e-06 2.05467e-05 1.59084e-05 1.79769e+308 2.50284 inf
1379 7.64518e-06 2.16886e-05 1.59084e-05 1.79769e+308 2.50284 inf
1380 7.58737e-06 2.01738e-05 1.59084e-05 1.79769e+308 2.50284 inf
1381 7.5522e-06 2.00418e-05 1.59084e-05 1.79769e+308 2.50284 inf
1382 7.59797e-06 2.04233e-05 1.59084e-05 1.79769e+308 2.50284 inf
1383 7.57718e-06 2.12713e-05 1.59084e-05 1.79769e+308 2.50284 inf
1384 7.66467e-06 2.1602e-05 1.59084e-05 1.79769e+308 2.50284 inf
1385 7.59616e-06 2.22502e-05 1.59084e-05 1.79769e+308 2.50284 inf
1386 7.60401e-06 2.09438e-05 1.59084e-05 1.79769e+308 2.50284 inf
1387 7.78468e-06 2.22952e-05 1.59084e-05 1.79769e+308 2.50284 inf
1388 7.66096e-06 2.13483e-05 1.59084e-05 1.79769e+308 2.50284 inf
1389 7.66939e-06 2.14637e-05 1.59084e-05 1.79769e+308 2.50284 inf
1390 7.63953e-06 2.10092e-05 1.59084e-05 1.79769e+308 2.50284 inf
1391 7.70514e-06 2.18571e-05 1.59084e-05 1.79769e+308 2.50284 inf
1392 7.64016e-06 2.00631e-05 1.59084e-05 1.79769e+308 2.50284 inf
1393 7.69235e-06 2.0647e-05 1.59084e-05 1.79769e+308 2.50284 inf
1394 8.22472e-06 2.09093e-05 1.59084e-05 1.79769e+308 2.50284 inf
1395 8.18628e-06 2.17265e-05 1.59084e-05 1.79769e+308 2.50284 inf
1396 8.27574e-06 2.15745e-05 1.59084e-05 1.79769e+308 2.50284 inf
1397 8.18622e-06 2.19316e-05 1.59084e-05 1.79769e+308 2.50284 inf
1398 8.299e-06 2.07088e-05 1.59084e-05 1.79769e+308 2.50284 inf
1399 8.30018e-06 2.14682e-05 1.59084e-05 1.79769e+308 2.50284 inf
1400 8.50497e-06 2.23637e-05 1.59084e-05 1.79769e+308 2.50284 inf
1401 8.31062e-06 2.09245e-05 1.59084e-05 1.79769e+308 2.50284 inf
1402 8.46605e-06 2.16735e-05 1.59084e-05 1.79769e+308 2.50284 inf
1403 8.33758e-06 2.54954e-05 1.59084e-05 1.79769e+308 2.50284 inf
1404 8.62238e-06 2.28729e-05 1.59084e-05 1.79769e+308 2.50284 inf
1405 8.36463e-06 2.16935e-05 1.59084e-05 1.79769e+308 2.50284 inf
1406 8.60073e-06 2.17231e-05 1.59084e-05 1.79769e+308 2.50284 inf
1407 8.57602e-06 2.15614e-05 1.59084e-05 1.79769e+308 2.50284 inf
1408 8.7237e-06 2.15885e-05 1.59084e-05 1.79769e+308 2.50284 inf
1409 8.43813e-06 2.11147e-05 1.59084e-05 1.79769e+308 2.50284 inf
1410 8.41774e-06 2.36166e-05 1.59084e-05 1.79769e+308 2.50284 inf
1411 8.64246e-06 2.18206e-05 1.59084e-05 1.79769e+308 2.50284 inf
1412 8.71041e-06 2.15312e-05 1.59084e-05 1.79769e+308 2.50284 inf
1413 8.63057e-06 2.15282e-05 1.59084e-05 1.79769e+308 2.50284 inf
1414 8.79446e-06 2.14841e-05 1.59084e-05 1.79769e+308 2.50284 inf
1415 8.61537e-06 2.17151e-05 1.59084e-05 1.79769e+308 2.50284 inf
1416 8.62776e-06 2.11573e-05 1.59084e-05 1.79769e+308 2.50284 inf
1417 8.73655e-06 2.23294e-05 1.59084e-05 1.79769e+308 2.50284 inf
1418 8.91249e-06 2.28774e-05 1.59084e-05 1.79769e+308 2.50284 inf
1419 8.94497e-06 2.15734e-05 1.59084e-05 1.79769e+308 2.50284 inf
1420 8.81625e-06 2.18638e-05 1.59084e-05 1.79769e+308 2.50284 inf
1421 8.75795e-06 2.0731e-05 1.59084e-05 1.79769e+308 2.50284 inf
1422 8.8645e-06 2.37448e-05 1.59084e-05 1.79769e+308 2.50284 inf
1423 8.92743e-06 2.42324e-05 1.59084e-05 1.79769e+308 2.50284 inf
1424 9.08937e-06 2.34762e-05 1.59084e-05 1.79769e+308 2.50284 inf
1425 9.02996e-06 2.29872e-05 1.59084e-05 1.79769e+308 2.50284 inf
1426 8.92356e-06 2.35524e-05 1.59084e-05 1.79769e+308 2.50284 inf
1427 9.17888e-06 2.32009e-05 1.59084e-05 1.79769e+308 2.50284 inf
1428 9.29159e-06 2.33367e-05 1.59084e-05 1.79769e+308 2.50284 inf
1429 9.16833e-06 2.1982e-05 1.59084e-05 1.79769e+308 2.50284 inf
1430 9.0948e-06 2.22856e-05 1.59084e-05 1.79769e+308 2.50284 inf
1431 9.3727e-06 2.41375e-05 1.59084e-05 1.79769e+308 2.50284 inf
1432 9.09118e-06 2.45919e-05 1.59084e-05 1.79769e+308 2.50284 inf
1433 9.02991e-06 2.33383e-05 1.59084e-05 1.79769e+308 2.50284 inf
1434 9.19474e-06 2.13281e-05 1.59084e-05 1.79769e+308 2.50284 inf
1435 9.00819e-06 2.22944e-05 1.59084e-05 1.79769e+308 2.50284 inf
1436 9.31693e-06 2.25698e-05 1.59084e-05 1.79769e+308 2.50284 inf
1437 9.13035e-06 2.28414e-05 1.59084e-05 1.79769e+308 2.50284 inf
1438 9.31107e-06 2.2331e-05 1.59084e-05 1.79769e+308 2.50284 inf
1439 9.36039e-06 2.26663e-05 1.59084e-05 1.79769e+308 2.50284 inf
1440 9.18155e-06 2.50426e-05 1.59084e-05 1.79769e+308 2.50284 inf
1441 9.3431e-06 2.23717e-05 1.59084e-05 1.79769e+308 2.50284 inf
1442 9.41174e-06 2.22888e-05 1.59084e-05 1.79769e+308 2.50284 inf
1443 9.39185e-06 2.28927e-05 1.59084e-05 1.79769e+308 2.50284 inf
1444 9.63291e-06 2.28402e-05 1.59084e-05 1.79769e+308 2.50284 inf
1445 9.43454e-06 2.52641e-05 1.59084e-05 1.79769e+308 2.50284 inf
1446 9.31394e-06 2.14706e-05 1.59084e-05 1.79769e+308 2.50284 inf
1447 9.51813e-06 2.35316e-05 1.59084e-05 1.79769e+308 2.50284 inf
1448 9.55642e-06 2.43292e-05 1.59084e-05 1.79769e+308 2.50284 inf
1449 9.37227e-06 2.1893e-05 1.59084e-05 1.79769e+308 2.50284 inf
1450 9.49416e-06 2.26436e-05 1.59084e-05 1.79769e+308 2.50284 inf
1451 9.66805e-06 2.32143e-05 1.59084e-05 1.79769e+308 2.50284 inf
1452 9.49384e-06 2.31795e-05 1.59084e-05 1.79769e+308 2.50284 inf
1453 9.56408e-06 2.6644e-05 1.59084e-05 1.79769e+308 2.50284 inf
1454 9.71344e-06 2.40285e-05 1.59084e-05 1.79769e+308 2.50284 inf
1455 9.61488e-06 2.23089e-05 1.59084e-05 1.79769e+308 2.50284 inf
1456 9.83799e-06 2.32013e-05 1.59084e-05 1.79769e+308 2.50284 inf
1457 9.78211e-06 2.49748e-05 1.59084e-05 1.79769e+308 2.50284 inf
1458 9.87738e-06 2.35733e-05 1.59084e-05 1.79769e+308 2.50284 inf
1459 9.82239e-06 2.3028e-05 1.59084e-05 1.79769e+308 2.50284 inf
1460 9.61307e-06 2.35728e-05 1.59084e-05 1.79769e+308 2.50284 inf
1461 9.81408e-06 2.28699e-05 1.59084e-05 1.79769e+308 2.50284 inf
1462 9.8337e-06 2.2875e-05 1.59084e-05 1.79769e+308 2.50284 inf
1463 9.63689e-06 2.26581e-05 1.59084e-05 1.79769e+308 2.50284 inf
1464 9.76932e-06 2.38864e-05 1.59084e-05 1.79769e+308 2.50284 inf
1465 9.86075e-06 2.30195e-05 1.59084e-05 1.79769e+308 2.50284 inf
1466 9.9124e-06 2.5301e-05 1.59084e-05 1.79769e+308 2.50284 inf
1467 1.00619e-05 2.5233e-05 1.59084e-05 1.79769e+308 2.50284 inf
1468 9.79316e-06 2.36224e-05 1.59084e-05 1.79769e+308 2.50284 inf
1469 1.01434e-05 2.40021e-05 1.59084e-05 1.79769e+308 2.50284 inf
1470 1.02477e-05 2.38269e-05 1.59084e-05 1.79769e+308 2.50284 inf
1471 1.01391e-05 2.4559e-05 1.59084e-05 1.79769e+308 2.50284 inf
1472 1.01763e-05 2.56452e-05 1.59084e-05 1.79769e+308 2.50284 inf
1473 1.00492e-05 2.25406e-05 1.59084e-05 1.79769e+308 2.50284 inf
1474 1.00892e-05 2.37097e-05 1.59084e-05 1.79769e+308 2.50284 inf
1475 1.00919e-05 2.37592e-05 1.59084e-05 1.79769e+308 2.50284 inf
1476 1.01557e-05 2.32261e-05 1.59084e-05 1.79769e+308 2.50284 inf
1477 1.02968e-05 2.42517e-05 1.59084e-05 1.79769e+308 2.50284 inf
1478 1.00665e-05 2.4024e-05 1.59084e-05 1.79769e+308 2.50284 inf
1479 1.02959e-05 2.54261e-05 1.59084e-05 1.79769e+308 2.50284 inf
1480 1.00896e-05 2.3016e-05 1.59084e-05 1.79769e+308 2.50284 inf
1481 1.00308e-05 2.40391e-05 1.59084e-05 1.79769e+308 2.50284 inf
1482 1.00865e-05 2.26848e-05 1.59084e-05 1.79769e+308 2.50284 inf
1483 9.91142e-06 2.38122e-05 1.59084e-05 1.79769e+308 2.50284 inf
1484 1.03841e-05 2.48185e-05 1.59084e-05 1.79769e+308 2.50284 inf
1485 1.03011e-05 2.38799e-05 1.59084e-05 1.79769e+308 2.50284 inf
1486 1.02492e-05 2.32187e-05 1.59084e-05 1.79769e+308 2.50284 inf
1487 1.02559e-05 2.50726e-05 1.59084e-05 1.79769e+308 2.50284 inf
1488 1.04669e-05 2.6802e-05 1.59084e-05 1.79769e+308 2.50284 inf
1489 1.04468e-05 2.46732e-05 1.59084e-05 1.79769e+308 2.50284 inf
1490 1.03872e-05 2.64356e-05 1.59084e-05 1.79769e+308 2.50284 inf
1491 1.05112e-05 2.49528e-05 1.59084e-05 1.79769e+308 2.50284 inf
1492 1.04216e-05 2.55197e-05 1.59084e-05 1.79769e+308 2.50284 inf
1493 1.04161e-05 2.40439e-05 1.59084e-05 1.79769e+308 2.50284 inf
torchani/resources/ani-1x_dft_x8ens/train2/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
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