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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/train4/output.opt 0 → 100644
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torchani/resources/ani-1x_dft_x8ens/train4/rHCNO-5.2R_16-3.5A_a4-8.params 0 → 100644
View file @ 2359a387
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/train4/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/train4/tolerance.dat 0 → 100644
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torchani/resources/ani-1x_dft_x8ens/train5/cost.dat 0 → 100644
View file @ 2359a387
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1578 7.41633e-06 2.25158e-05 1.50695e-05 1.79769e+308 2.43596 inf
1579 7.42147e-06 2.10567e-05 1.50695e-05 1.79769e+308 2.43596 inf
1580 7.35545e-06 2.0386e-05 1.50695e-05 1.79769e+308 2.43596 inf
1581 7.40629e-06 2.06311e-05 1.50695e-05 1.79769e+308 2.43596 inf
1582 7.41136e-06 2.14038e-05 1.50695e-05 1.79769e+308 2.43596 inf
1583 7.38239e-06 2.17727e-05 1.50695e-05 1.79769e+308 2.43596 inf
1584 7.52836e-06 2.29449e-05 1.50695e-05 1.79769e+308 2.43596 inf
1585 7.58434e-06 2.20214e-05 1.50695e-05 1.79769e+308 2.43596 inf
1586 7.49584e-06 2.068e-05 1.50695e-05 1.79769e+308 2.43596 inf
1587 7.48844e-06 2.1078e-05 1.50695e-05 1.79769e+308 2.43596 inf
1588 7.4856e-06 2.08847e-05 1.50695e-05 1.79769e+308 2.43596 inf
1589 7.43317e-06 1.98236e-05 1.50695e-05 1.79769e+308 2.43596 inf
1590 7.52282e-06 1.97715e-05 1.50695e-05 1.79769e+308 2.43596 inf
1591 7.88514e-06 2.20205e-05 1.50695e-05 1.79769e+308 2.43596 inf
1592 7.92217e-06 2.06914e-05 1.50695e-05 1.79769e+308 2.43596 inf
1593 8.04086e-06 2.19091e-05 1.50695e-05 1.79769e+308 2.43596 inf
1594 8.0678e-06 2.28622e-05 1.50695e-05 1.79769e+308 2.43596 inf
1595 8.07161e-06 2.04706e-05 1.50695e-05 1.79769e+308 2.43596 inf
1596 8.09676e-06 2.41227e-05 1.50695e-05 1.79769e+308 2.43596 inf
1597 8.10485e-06 2.20442e-05 1.50695e-05 1.79769e+308 2.43596 inf
1598 8.05665e-06 2.6103e-05 1.50695e-05 1.79769e+308 2.43596 inf
1599 8.08108e-06 1.97046e-05 1.50695e-05 1.79769e+308 2.43596 inf
1600 8.22344e-06 2.07732e-05 1.50695e-05 1.79769e+308 2.43596 inf
1601 8.16385e-06 2.08511e-05 1.50695e-05 1.79769e+308 2.43596 inf
1602 8.17888e-06 2.03355e-05 1.50695e-05 1.79769e+308 2.43596 inf
1603 8.23643e-06 2.13905e-05 1.50695e-05 1.79769e+308 2.43596 inf
1604 8.26752e-06 2.07453e-05 1.50695e-05 1.79769e+308 2.43596 inf
1605 8.24917e-06 2.05618e-05 1.50695e-05 1.79769e+308 2.43596 inf
1606 8.21619e-06 2.25053e-05 1.50695e-05 1.79769e+308 2.43596 inf
1607 8.42426e-06 2.32211e-05 1.50695e-05 1.79769e+308 2.43596 inf
1608 8.48923e-06 3.46261e-05 1.50695e-05 1.79769e+308 2.43596 inf
1609 8.51137e-06 2.1443e-05 1.50695e-05 1.79769e+308 2.43596 inf
1610 8.40566e-06 2.31047e-05 1.50695e-05 1.79769e+308 2.43596 inf
1611 8.66509e-06 2.33291e-05 1.50695e-05 1.79769e+308 2.43596 inf
1612 8.48593e-06 2.15382e-05 1.50695e-05 1.79769e+308 2.43596 inf
1613 8.42863e-06 1.97665e-05 1.50695e-05 1.79769e+308 2.43596 inf
1614 8.50471e-06 3.09345e-05 1.50695e-05 1.79769e+308 2.43596 inf
1615 8.50607e-06 2.30775e-05 1.50695e-05 1.79769e+308 2.43596 inf
1616 8.58015e-06 2.17258e-05 1.50695e-05 1.79769e+308 2.43596 inf
1617 8.55416e-06 2.14383e-05 1.50695e-05 1.79769e+308 2.43596 inf
1618 8.7077e-06 2.14083e-05 1.50695e-05 1.79769e+308 2.43596 inf
1619 8.70421e-06 2.45225e-05 1.50695e-05 1.79769e+308 2.43596 inf
1620 8.62675e-06 2.32742e-05 1.50695e-05 1.79769e+308 2.43596 inf
1621 8.6904e-06 2.21095e-05 1.50695e-05 1.79769e+308 2.43596 inf
1622 8.62793e-06 2.38623e-05 1.50695e-05 1.79769e+308 2.43596 inf
1623 8.86256e-06 2.30819e-05 1.50695e-05 1.79769e+308 2.43596 inf
1624 8.78825e-06 2.2132e-05 1.50695e-05 1.79769e+308 2.43596 inf
1625 8.9597e-06 2.32986e-05 1.50695e-05 1.79769e+308 2.43596 inf
1626 8.89169e-06 2.34568e-05 1.50695e-05 1.79769e+308 2.43596 inf
1627 8.95938e-06 2.22139e-05 1.50695e-05 1.79769e+308 2.43596 inf
1628 8.80542e-06 2.27944e-05 1.50695e-05 1.79769e+308 2.43596 inf
1629 8.93001e-06 2.36013e-05 1.50695e-05 1.79769e+308 2.43596 inf
1630 8.95502e-06 2.30812e-05 1.50695e-05 1.79769e+308 2.43596 inf
1631 8.97873e-06 2.19554e-05 1.50695e-05 1.79769e+308 2.43596 inf
1632 9.03451e-06 2.16535e-05 1.50695e-05 1.79769e+308 2.43596 inf
1633 9.08045e-06 2.26426e-05 1.50695e-05 1.79769e+308 2.43596 inf
1634 9.08641e-06 2.24548e-05 1.50695e-05 1.79769e+308 2.43596 inf
1635 9.10039e-06 2.29462e-05 1.50695e-05 1.79769e+308 2.43596 inf
1636 9.08622e-06 2.30835e-05 1.50695e-05 1.79769e+308 2.43596 inf
1637 9.10547e-06 2.28787e-05 1.50695e-05 1.79769e+308 2.43596 inf
1638 9.02055e-06 2.3682e-05 1.50695e-05 1.79769e+308 2.43596 inf
1639 9.11892e-06 2.37767e-05 1.50695e-05 1.79769e+308 2.43596 inf
1640 9.08012e-06 2.21067e-05 1.50695e-05 1.79769e+308 2.43596 inf
1641 9.18753e-06 2.23821e-05 1.50695e-05 1.79769e+308 2.43596 inf
1642 9.30148e-06 2.34784e-05 1.50695e-05 1.79769e+308 2.43596 inf
1643 9.20368e-06 2.15122e-05 1.50695e-05 1.79769e+308 2.43596 inf
1644 9.4433e-06 2.5116e-05 1.50695e-05 1.79769e+308 2.43596 inf
1645 9.20035e-06 2.56705e-05 1.50695e-05 1.79769e+308 2.43596 inf
1646 9.40569e-06 2.22451e-05 1.50695e-05 1.79769e+308 2.43596 inf
1647 9.36903e-06 2.40494e-05 1.50695e-05 1.79769e+308 2.43596 inf
1648 9.59097e-06 2.34852e-05 1.50695e-05 1.79769e+308 2.43596 inf
1649 9.43818e-06 2.54578e-05 1.50695e-05 1.79769e+308 2.43596 inf
1650 9.34168e-06 2.23843e-05 1.50695e-05 1.79769e+308 2.43596 inf
1651 9.40607e-06 2.39494e-05 1.50695e-05 1.79769e+308 2.43596 inf
1652 9.45865e-06 2.41431e-05 1.50695e-05 1.79769e+308 2.43596 inf
1653 9.49041e-06 2.30609e-05 1.50695e-05 1.79769e+308 2.43596 inf
1654 9.55951e-06 2.47987e-05 1.50695e-05 1.79769e+308 2.43596 inf
1655 9.44529e-06 2.41971e-05 1.50695e-05 1.79769e+308 2.43596 inf
1656 9.35289e-06 2.32125e-05 1.50695e-05 1.79769e+308 2.43596 inf
1657 9.55618e-06 2.40777e-05 1.50695e-05 1.79769e+308 2.43596 inf
1658 9.5493e-06 2.28198e-05 1.50695e-05 1.79769e+308 2.43596 inf
1659 9.54112e-06 2.22122e-05 1.50695e-05 1.79769e+308 2.43596 inf
1660 9.62087e-06 2.27494e-05 1.50695e-05 1.79769e+308 2.43596 inf
1661 9.47874e-06 2.36557e-05 1.50695e-05 1.79769e+308 2.43596 inf
1662 9.73414e-06 2.27161e-05 1.50695e-05 1.79769e+308 2.43596 inf
1663 9.69091e-06 2.36548e-05 1.50695e-05 1.79769e+308 2.43596 inf
1664 9.7581e-06 2.4423e-05 1.50695e-05 1.79769e+308 2.43596 inf
1665 9.68499e-06 2.59969e-05 1.50695e-05 1.79769e+308 2.43596 inf
1666 9.76117e-06 2.46873e-05 1.50695e-05 1.79769e+308 2.43596 inf
1667 9.81186e-06 2.38801e-05 1.50695e-05 1.79769e+308 2.43596 inf
1668 9.59276e-06 2.40063e-05 1.50695e-05 1.79769e+308 2.43596 inf
1669 9.65706e-06 2.2579e-05 1.50695e-05 1.79769e+308 2.43596 inf
1670 9.88634e-06 2.42635e-05 1.50695e-05 1.79769e+308 2.43596 inf
1671 9.59867e-06 2.66509e-05 1.50695e-05 1.79769e+308 2.43596 inf
1672 9.77524e-06 2.51485e-05 1.50695e-05 1.79769e+308 2.43596 inf
1673 9.71506e-06 2.32756e-05 1.50695e-05 1.79769e+308 2.43596 inf
1674 9.86432e-06 2.32345e-05 1.50695e-05 1.79769e+308 2.43596 inf
1675 9.99517e-06 2.52679e-05 1.50695e-05 1.79769e+308 2.43596 inf
1676 9.90519e-06 2.16004e-05 1.50695e-05 1.79769e+308 2.43596 inf
1677 9.78994e-06 2.30116e-05 1.50695e-05 1.79769e+308 2.43596 inf
1678 1.002e-05 2.51702e-05 1.50695e-05 1.79769e+308 2.43596 inf
1679 1.00792e-05 2.7964e-05 1.50695e-05 1.79769e+308 2.43596 inf
1680 9.9083e-06 2.21265e-05 1.50695e-05 1.79769e+308 2.43596 inf
1681 9.96451e-06 2.44236e-05 1.50695e-05 1.79769e+308 2.43596 inf
1682 9.88478e-06 2.4394e-05 1.50695e-05 1.79769e+308 2.43596 inf
1683 9.84049e-06 2.38251e-05 1.50695e-05 1.79769e+308 2.43596 inf
1684 9.94409e-06 2.44731e-05 1.50695e-05 1.79769e+308 2.43596 inf
1685 1.00283e-05 2.41594e-05 1.50695e-05 1.79769e+308 2.43596 inf
1686 1.01058e-05 2.42805e-05 1.50695e-05 1.79769e+308 2.43596 inf
1687 1.00535e-05 2.41866e-05 1.50695e-05 1.79769e+308 2.43596 inf
1688 1.00378e-05 2.41313e-05 1.50695e-05 1.79769e+308 2.43596 inf
1689 1.0231e-05 2.48875e-05 1.50695e-05 1.79769e+308 2.43596 inf
1690 1.01876e-05 2.41116e-05 1.50695e-05 1.79769e+308 2.43596 inf
torchani/resources/ani-1x_dft_x8ens/train5/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/train5/networks/ANN-C.nnf-l3.bparam 0 → 100644
View file @ 2359a387
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\ No newline at end of file
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