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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/train5/networks/ANN-O.nnf-l4.bparam 0 → 100644
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torchani/resources/ani-1x_dft_x8ens/train5/networks/ANN-O.nnf-l4.wparam 0 → 100644
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>97.CY۝9 &bL99`<ō #*NL{k?d:0!7-w)9q73θdCǒ8P9JG9vm|=v9)S7<9z9n7R<Bgb72^nܹ:է8ܗnBbd#<.J9(.9*9 "9S9y ~,NY8Ғj[dH8-vkb9,6Kh͹{9|4KZ<79&5_`v8'<mA;a;0
Y=x8H;9Ox<?b<o967۸h9)?<Șڔ*<Զ5[^8
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torchani/resources/ani-1x_dft_x8ens/train5/output.opt 0 → 100644
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torchani/resources/ani-1x_dft_x8ens/train5/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/train5/sae_linfit.dat 0 → 100644
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H,0=-0.600952980000
C,1=-38.08316124000
N,2=-54.70775770000
O,3=-75.19446356000
torchani/resources/ani-1x_dft_x8ens/train5/tolerance.dat 0 → 100644
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torchani/resources/ani-1x_dft_x8ens/train6/cost.dat 0 → 100644
View file @ 2359a387
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1544 7.25799e-06 1.96732e-05 1.52734e-05 1.79769e+308 2.45238 inf
1545 7.2203e-06 2.04373e-05 1.52734e-05 1.79769e+308 2.45238 inf
1546 7.44239e-06 2.14503e-05 1.52734e-05 1.79769e+308 2.45238 inf
1547 7.28777e-06 2.08827e-05 1.52734e-05 1.79769e+308 2.45238 inf
1548 7.30177e-06 2.05804e-05 1.52734e-05 1.79769e+308 2.45238 inf
1549 7.41406e-06 2.18752e-05 1.52734e-05 1.79769e+308 2.45238 inf
1550 7.34407e-06 2.0825e-05 1.52734e-05 1.79769e+308 2.45238 inf
1551 7.33143e-06 1.99673e-05 1.52734e-05 1.79769e+308 2.45238 inf
1552 7.39319e-06 2.21954e-05 1.52734e-05 1.79769e+308 2.45238 inf
1553 7.48399e-06 2.04824e-05 1.52734e-05 1.79769e+308 2.45238 inf
1554 7.38353e-06 2.02994e-05 1.52734e-05 1.79769e+308 2.45238 inf
1555 7.84094e-06 2.02471e-05 1.52734e-05 1.79769e+308 2.45238 inf
1556 7.82763e-06 2.13224e-05 1.52734e-05 1.79769e+308 2.45238 inf
1557 7.80961e-06 2.00153e-05 1.52734e-05 1.79769e+308 2.45238 inf
1558 7.77872e-06 1.9439e-05 1.52734e-05 1.79769e+308 2.45238 inf
1559 7.92385e-06 2.04207e-05 1.52734e-05 1.79769e+308 2.45238 inf
1560 8.11705e-06 2.1608e-05 1.52734e-05 1.79769e+308 2.45238 inf
1561 8.09907e-06 2.00513e-05 1.52734e-05 1.79769e+308 2.45238 inf
1562 7.99148e-06 2.10008e-05 1.52734e-05 1.79769e+308 2.45238 inf
1563 7.93702e-06 1.98082e-05 1.52734e-05 1.79769e+308 2.45238 inf
1564 7.95665e-06 1.98656e-05 1.52734e-05 1.79769e+308 2.45238 inf
1565 7.95229e-06 2.10707e-05 1.52734e-05 1.79769e+308 2.45238 inf
1566 7.95229e-06 2.07761e-05 1.52734e-05 1.79769e+308 2.45238 inf
1567 8.21993e-06 2.09528e-05 1.52734e-05 1.79769e+308 2.45238 inf
1568 8.04449e-06 2.03279e-05 1.52734e-05 1.79769e+308 2.45238 inf
1569 8.14173e-06 2.08017e-05 1.52734e-05 1.79769e+308 2.45238 inf
1570 8.19308e-06 2.19078e-05 1.52734e-05 1.79769e+308 2.45238 inf
1571 8.12303e-06 2.19977e-05 1.52734e-05 1.79769e+308 2.45238 inf
1572 8.08024e-06 2.23392e-05 1.52734e-05 1.79769e+308 2.45238 inf
1573 8.26021e-06 2.11388e-05 1.52734e-05 1.79769e+308 2.45238 inf
1574 8.26801e-06 2.12284e-05 1.52734e-05 1.79769e+308 2.45238 inf
1575 8.30635e-06 2.18925e-05 1.52734e-05 1.79769e+308 2.45238 inf
1576 8.34797e-06 2.42611e-05 1.52734e-05 1.79769e+308 2.45238 inf
1577 8.47806e-06 2.11492e-05 1.52734e-05 1.79769e+308 2.45238 inf
1578 8.47117e-06 2.20863e-05 1.52734e-05 1.79769e+308 2.45238 inf
1579 8.3532e-06 2.12111e-05 1.52734e-05 1.79769e+308 2.45238 inf
1580 8.29542e-06 2.12515e-05 1.52734e-05 1.79769e+308 2.45238 inf
1581 8.59519e-06 2.23085e-05 1.52734e-05 1.79769e+308 2.45238 inf
1582 8.599e-06 2.25519e-05 1.52734e-05 1.79769e+308 2.45238 inf
1583 8.43465e-06 2.25718e-05 1.52734e-05 1.79769e+308 2.45238 inf
1584 8.42999e-06 2.31008e-05 1.52734e-05 1.79769e+308 2.45238 inf
1585 8.59125e-06 2.11883e-05 1.52734e-05 1.79769e+308 2.45238 inf
1586 8.46491e-06 2.12461e-05 1.52734e-05 1.79769e+308 2.45238 inf
1587 8.47089e-06 2.21051e-05 1.52734e-05 1.79769e+308 2.45238 inf
1588 8.6628e-06 2.23378e-05 1.52734e-05 1.79769e+308 2.45238 inf
1589 8.74159e-06 2.2533e-05 1.52734e-05 1.79769e+308 2.45238 inf
1590 8.53059e-06 2.29732e-05 1.52734e-05 1.79769e+308 2.45238 inf
1591 8.81758e-06 2.30475e-05 1.52734e-05 1.79769e+308 2.45238 inf
1592 8.76962e-06 2.277e-05 1.52734e-05 1.79769e+308 2.45238 inf
1593 8.89132e-06 2.32258e-05 1.52734e-05 1.79769e+308 2.45238 inf
1594 9.0008e-06 2.33763e-05 1.52734e-05 1.79769e+308 2.45238 inf
1595 9.07358e-06 2.29345e-05 1.52734e-05 1.79769e+308 2.45238 inf
1596 8.95347e-06 2.23619e-05 1.52734e-05 1.79769e+308 2.45238 inf
1597 8.70665e-06 2.18054e-05 1.52734e-05 1.79769e+308 2.45238 inf
1598 8.82977e-06 2.38958e-05 1.52734e-05 1.79769e+308 2.45238 inf
1599 8.81905e-06 2.45383e-05 1.52734e-05 1.79769e+308 2.45238 inf
1600 8.95872e-06 2.1987e-05 1.52734e-05 1.79769e+308 2.45238 inf
1601 8.98912e-06 2.13904e-05 1.52734e-05 1.79769e+308 2.45238 inf
1602 9.04992e-06 2.27743e-05 1.52734e-05 1.79769e+308 2.45238 inf
1603 8.94277e-06 2.4473e-05 1.52734e-05 1.79769e+308 2.45238 inf
1604 9.03609e-06 2.25561e-05 1.52734e-05 1.79769e+308 2.45238 inf
1605 8.84055e-06 2.29344e-05 1.52734e-05 1.79769e+308 2.45238 inf
1606 9.05898e-06 2.17187e-05 1.52734e-05 1.79769e+308 2.45238 inf
1607 9.05441e-06 2.21006e-05 1.52734e-05 1.79769e+308 2.45238 inf
1608 8.88036e-06 2.35496e-05 1.52734e-05 1.79769e+308 2.45238 inf
1609 9.13768e-06 2.2441e-05 1.52734e-05 1.79769e+308 2.45238 inf
1610 9.02585e-06 2.21082e-05 1.52734e-05 1.79769e+308 2.45238 inf
1611 9.1471e-06 2.21652e-05 1.52734e-05 1.79769e+308 2.45238 inf
1612 9.01464e-06 2.14756e-05 1.52734e-05 1.79769e+308 2.45238 inf
1613 8.96916e-06 2.13223e-05 1.52734e-05 1.79769e+308 2.45238 inf
1614 9.07851e-06 2.28161e-05 1.52734e-05 1.79769e+308 2.45238 inf
1615 9.15456e-06 2.32568e-05 1.52734e-05 1.79769e+308 2.45238 inf
1616 9.12054e-06 2.18212e-05 1.52734e-05 1.79769e+308 2.45238 inf
1617 9.17376e-06 2.19363e-05 1.52734e-05 1.79769e+308 2.45238 inf
1618 8.98452e-06 2.2715e-05 1.52734e-05 1.79769e+308 2.45238 inf
1619 9.20536e-06 2.37141e-05 1.52734e-05 1.79769e+308 2.45238 inf
1620 9.30772e-06 2.33598e-05 1.52734e-05 1.79769e+308 2.45238 inf
1621 9.21973e-06 2.46399e-05 1.52734e-05 1.79769e+308 2.45238 inf
1622 9.44579e-06 2.67181e-05 1.52734e-05 1.79769e+308 2.45238 inf
1623 9.44329e-06 2.3424e-05 1.52734e-05 1.79769e+308 2.45238 inf
1624 9.28347e-06 2.23848e-05 1.52734e-05 1.79769e+308 2.45238 inf
1625 9.22813e-06 2.35827e-05 1.52734e-05 1.79769e+308 2.45238 inf
1626 9.27882e-06 2.28677e-05 1.52734e-05 1.79769e+308 2.45238 inf
1627 9.52421e-06 2.36717e-05 1.52734e-05 1.79769e+308 2.45238 inf
1628 9.75587e-06 2.58268e-05 1.52734e-05 1.79769e+308 2.45238 inf
1629 9.46127e-06 2.23986e-05 1.52734e-05 1.79769e+308 2.45238 inf
1630 9.48431e-06 2.29653e-05 1.52734e-05 1.79769e+308 2.45238 inf
1631 9.39705e-06 2.30183e-05 1.52734e-05 1.79769e+308 2.45238 inf
1632 9.4834e-06 2.59344e-05 1.52734e-05 1.79769e+308 2.45238 inf
1633 9.6484e-06 2.46832e-05 1.52734e-05 1.79769e+308 2.45238 inf
1634 9.36069e-06 2.39615e-05 1.52734e-05 1.79769e+308 2.45238 inf
1635 9.48229e-06 2.33686e-05 1.52734e-05 1.79769e+308 2.45238 inf
1636 9.53589e-06 2.59322e-05 1.52734e-05 1.79769e+308 2.45238 inf
1637 9.51457e-06 2.40889e-05 1.52734e-05 1.79769e+308 2.45238 inf
1638 9.5985e-06 2.56115e-05 1.52734e-05 1.79769e+308 2.45238 inf
1639 9.52844e-06 2.32428e-05 1.52734e-05 1.79769e+308 2.45238 inf
1640 9.83433e-06 2.48955e-05 1.52734e-05 1.79769e+308 2.45238 inf
1641 9.49301e-06 2.5156e-05 1.52734e-05 1.79769e+308 2.45238 inf
1642 9.82328e-06 2.42258e-05 1.52734e-05 1.79769e+308 2.45238 inf
1643 9.8416e-06 2.36425e-05 1.52734e-05 1.79769e+308 2.45238 inf
1644 9.70855e-06 2.45272e-05 1.52734e-05 1.79769e+308 2.45238 inf
1645 9.84656e-06 2.38744e-05 1.52734e-05 1.79769e+308 2.45238 inf
1646 9.72327e-06 2.44389e-05 1.52734e-05 1.79769e+308 2.45238 inf
1647 9.68409e-06 2.38086e-05 1.52734e-05 1.79769e+308 2.45238 inf
1648 9.88609e-06 2.52715e-05 1.52734e-05 1.79769e+308 2.45238 inf
1649 9.76795e-06 2.36506e-05 1.52734e-05 1.79769e+308 2.45238 inf
1650 9.70191e-06 2.39694e-05 1.52734e-05 1.79769e+308 2.45238 inf
1651 9.71947e-06 2.44977e-05 1.52734e-05 1.79769e+308 2.45238 inf
1652 9.83001e-06 2.56014e-05 1.52734e-05 1.79769e+308 2.45238 inf
1653 9.81597e-06 2.36081e-05 1.52734e-05 1.79769e+308 2.45238 inf
1654 9.77372e-06 2.39838e-05 1.52734e-05 1.79769e+308 2.45238 inf
torchani/resources/ani-1x_dft_x8ens/train6/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/train6/networks/ANN-C.nnf-l4.wparam 0 → 100644
View file @ 2359a387
RB=uC9>[8[8?P9/\ay8S_nZͼ:y>E6Ƽ}@e޷,FW=V⼹d8 ܷr>J9[9'f> 9>o4n08:=鸜}.XAƵڽ,< Z8yݼ{FtA*X[=F>0==O-=k<#b9#> o9]8 9@)A0= y9x>8=&= @#55;2>"iQ9Q#J9~*T7=ΒB9!̼'ZD?9b9.L869'O9>9b:99--9fo
\ No newline at end of file
torchani/resources/ani-1x_dft_x8ens/train6/networks/ANN-H.nnf-l1.bparam 0 → 100644
View file @ 2359a387
C8-9giC;98暪mb{7?98 d9>948?]#NP9Ѯ9M3za妹9<9_1129bhq8Ruzڽ8Lo6"5V47`7?80;C'8[e83@9q
u;ُ8@gqӸ 9S%85;5;O80#3 W;88`:OG5ԚM>vp5}1{56cָ. _≸1ø,d8@EW
rF$8y qfK8l#Rj8p99vJ8m6;Gc 6T8P89:6=]8$OHt/dJ船뙸5787@W>9`85"7 f q8Jl ι5ùo@f8P8B89918&7ci 78(@< b.޸U*͏޸uX#37{P8: >97'87뉸
\ No newline at end of file
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