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Unverified Commit 279e53ad authored by Christian Devereux's avatar Christian Devereux Committed by GitHub
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Ani 2x (#480) 



* Adding ANI-2x parameters

* Moving 2x to seperate branch

* Adding ANI-2x to new branch

* Adding 2x network

* Update models.py

* Update api.rst

* Update __init__.py
Co-authored-by: default avatarChristian Devereux <cdever01@ufl.edu>
Co-authored-by: default avatarFarhad Ramezanghorbani <farhadrgh@users.noreply.github.com>
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torchani/resources/ani-2x_8x/train2/output.opt 0 → 100644
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torchani/resources/ani-2x_8x/train2/rHCNOSFCl-5.1R_16-3.5A_a8-4.params 0 → 100644
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DESC = ANI_NORMAL
TM = 1
CG = 0
RP = 0
AC = 0
Rcr = 5.1000e+00
Rca = 3.5000e+00
EtaR = [1.9700000e+01]
ShfR = [8.0000000e-01,1.0687500e+00,1.3375000e+00,1.6062500e+00,1.8750000e+00,2.1437500e+00,2.4125000e+00,2.6812500e+00,2.9500000e+00,3.2187500e+00,3.4875000e+00,3.7562500e+00,4.0250000e+00,4.2937500e+00,4.5625000e+00,4.8312500e+00]
Zeta = [1.4100000e+01]
ShfZ = [3.9269908e-01,1.1780972e+00,1.9634954e+00,2.7488936e+00]
EtaA = [1.2500000e+01]
ShfA = [8.0000000e-01,1.1375000e+00,1.4750000e+00,1.8125000e+00,2.1500000e+00,2.4875000e+00,2.8250000e+00,3.1625000e+00]
Atyp = [H,C,N,O,S,F,Cl]
torchani/resources/ani-2x_8x/train2/sae_linfit.dat 0 → 100644
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H,0=-0.5978583943827134
C,1=-38.08933878049795
N,2=-54.711968298621066
O,3=-75.19106774742086
S,4=-398.1577125334925
F,5=-99.80348506781634
Cl,6=-460.1681939421027
torchani/resources/ani-2x_8x/train2/tolerance.dat 0 → 100644
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torchani/resources/ani-2x_8x/train3/cost.dat 0 → 100644
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930 6.91252e-06 8.08345e-06 8.09109e-06 3.44958e-05 1.78494 3.68556
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958 6.96474e-06 8.74245e-06 8.08345e-06 3.44771e-05 1.7841 3.68456
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960 6.95347e-06 9.4283e-06 8.08345e-06 3.44771e-05 1.7841 3.68456
961 6.99097e-06 8.6082e-06 8.08345e-06 3.44771e-05 1.7841 3.68456
962 6.99126e-06 9.19776e-06 8.08345e-06 3.44771e-05 1.7841 3.68456
963 6.97526e-06 8.4776e-06 8.08345e-06 3.44771e-05 1.7841 3.68456
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965 6.99097e-06 8.44463e-06 8.08345e-06 3.44771e-05 1.7841 3.68456
966 7.0002e-06 8.56138e-06 8.08345e-06 3.44771e-05 1.7841 3.68456
967 6.98331e-06 8.45482e-06 8.08345e-06 3.44771e-05 1.7841 3.68456
968 7.01341e-06 8.3423e-06 8.08345e-06 3.44771e-05 1.7841 3.68456
969 7.00388e-06 1.03907e-05 8.08345e-06 3.44771e-05 1.7841 3.68456
970 7.01333e-06 8.31833e-06 8.08345e-06 3.44771e-05 1.7841 3.68456
971 6.5234e-06 8.02307e-06 8.08345e-06 3.44771e-05 1.7841 3.68456
972 6.55955e-06 8.00796e-06 8.02307e-06 3.43553e-05 1.77742 3.67805
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987 6.6251e-06 8.31761e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
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990 6.63996e-06 8.19352e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
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1000 6.6685e-06 8.2465e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
1001 6.66358e-06 8.18327e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
1002 6.67936e-06 8.12075e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
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1004 6.68296e-06 8.08847e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
1005 6.68389e-06 8.97666e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
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1007 6.69179e-06 8.24108e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
1008 6.69817e-06 8.15777e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
1009 6.707e-06 8.18018e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
1010 6.69984e-06 8.21199e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
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1012 6.70805e-06 8.61848e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
1013 6.46615e-06 8.12213e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
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1015 6.49121e-06 8.01724e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
1016 6.4913e-06 8.06039e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
1017 6.49707e-06 8.0985e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
1018 6.5102e-06 8.00253e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
1019 6.5082e-06 8.04885e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
1020 6.51616e-06 8.10915e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
1021 6.51962e-06 8.2454e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
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1041 6.61795e-06 8.12612e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
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1044 6.63373e-06 8.17635e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
1045 6.63323e-06 8.19079e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
1046 6.64684e-06 8.15392e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
1047 6.64769e-06 8.17645e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
1048 6.65662e-06 8.17267e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
1049 6.65526e-06 8.19883e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
1050 6.66299e-06 8.21778e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
1051 6.66615e-06 8.32318e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
1052 6.67088e-06 8.12469e-06 8.00796e-06 3.43659e-05 1.77575 3.67861
torchani/resources/ani-2x_8x/train3/inputtrain.ipt 0 → 100644
View file @ 279e53ad
sflparamsfile=rHCNOSFCl-5.1R_16-3.5A_a8-4.params
ntwkStoreDir=networks/
atomEnergyFile=sae_linfit.dat
nmax=0
tolr=40
emult=5.0000000e-01
eta=0.001
tcrit=1.0000000e-05
tmax=0
tbtchsz=2048
vbtchsz=2048
gpuid=0
ntwshr=0
nkde=0
energy=1
force=1
dipole=0
charge=0
acachg=0
fmult=0.001
pbc=0
cmult=1.0000000e+00
runtype=ANNP_CREATE_HDNN_AND_TRAIN
adptlrn=OFF
decrate=9.0000000e-01
moment=ADAM
mu=9.9000000e-01
cdweight=0.1
repuls=0
seed=4183136960
network_setup {
inputsize=1008;
atom_net H $
layer [
nodes=256;
activation=9;
type=0;
l2norm=1;
l2valu=1.0000000e-06;
]
layer [
nodes=192;
activation=9;
type=0;
l2norm=0;
l2valu=1.0000000e-06;
]
layer [
nodes=160;
activation=9;
type=0;
l2norm=0;
l2valu=1.0000000e-06;
]
layer [
nodes=1;
activation=6;
type=0;
]
$
atom_net C $
layer [
nodes=224;
activation=9;
type=0;
l2norm=1;
l2valu=1.0000000e-06;
]
layer [
nodes=192;
activation=9;
type=0;
l2norm=0;
l2valu=1.0000000e-06;
]
layer [
nodes=160;
activation=9;
type=0;
l2norm=0;
l2valu=1.0000000e-06;
]
layer [
nodes=1;
activation=6;
type=0;
]
$
atom_net N $
layer [
nodes=192;
activation=9;
type=0;
l2norm=1;
l2valu=1.0000000e-06;
]
layer [
nodes=160;
activation=9;
type=0;
l2norm=0;
l2valu=1.0000000e-06;
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layer [
nodes=128;
activation=9;
type=0;
l2norm=0;
l2valu=1.0000000e-06;
]
layer [
nodes=1;
activation=6;
type=0;
]
$
atom_net O $
layer [
nodes=192;
activation=9;
type=0;
l2norm=1;
l2valu=1.0000000e-06;
]
layer [
nodes=160;
activation=9;
type=0;
l2norm=0;
l2valu=1.0000000e-06;
]
layer [
nodes=128;
activation=9;
type=0;
l2norm=0;
l2valu=1.0000000e-06;
]
layer [
nodes=1;
activation=6;
type=0;
]
$
atom_net S $
layer [
nodes=160;
activation=9;
type=0;
l2norm=1;
l2valu=1.0000000e-06;
]
layer [
nodes=128;
activation=9;
type=0;
l2norm=0;
l2valu=1.0000000e-06;
]
layer [
nodes=96;
activation=9;
type=0;
l2norm=0;
l2valu=1.0000000e-06;
]
layer [
nodes=1;
activation=6;
type=0;
]
$
atom_net F $
layer [
nodes=160;
activation=9;
type=0;
l2norm=1;
l2valu=1.0000000e-06;
]
layer [
nodes=128;
activation=9;
type=0;
l2norm=0;
l2valu=1.0000000e-06;
]
layer [
nodes=96;
activation=9;
type=0;
l2norm=0;
l2valu=1.0000000e-06;
]
layer [
nodes=1;
activation=6;
type=0;
]
$
atom_net Cl $
layer [
nodes=160;
activation=9;
type=0;
l2norm=1;
l2valu=1.0000000e-06;
]
layer [
nodes=128;
activation=9;
type=0;
l2norm=0;
l2valu=1.0000000e-06;
]
layer [
nodes=96;
activation=9;
type=0;
l2norm=0;
l2valu=1.0000000e-06;
]
layer [
nodes=1;
activation=6;
type=0;
]
$
}
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