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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/train6/networks/ANN-S.nnf-l4.wparam 0 → 100644
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torchani/resources/ani-2x_8x/train6/output.opt 0 → 100644
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torchani/resources/ani-2x_8x/train6/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/train6/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/train6/tolerance.dat 0 → 100644
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torchani/resources/ani-2x_8x/train7/cost.dat 0 → 100644
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1 0.00385593 0.000165316 1.79769e+308 1.79769e+308 inf inf
2 0.00972548 0.00100213 1.79769e+308 1.79769e+308 inf inf
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894 7.09523e-06 8.68652e-06 8.64928e-06 3.51384e-05 1.84548 3.71973
895 7.06779e-06 9.32481e-06 8.64928e-06 3.51384e-05 1.84548 3.71973
896 7.0608e-06 8.91772e-06 8.64928e-06 3.51384e-05 1.84548 3.71973
897 7.08811e-06 9.11451e-06 8.64928e-06 3.51384e-05 1.84548 3.71973
898 7.08093e-06 1.05902e-05 8.64928e-06 3.51384e-05 1.84548 3.71973
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900 7.07966e-06 9.78472e-06 8.64928e-06 3.51384e-05 1.84548 3.71973
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906 7.10811e-06 1.12443e-05 8.64928e-06 3.51384e-05 1.84548 3.71973
907 7.11295e-06 8.77404e-06 8.64928e-06 3.51384e-05 1.84548 3.71973
908 7.11878e-06 1.06376e-05 8.64928e-06 3.51384e-05 1.84548 3.71973
909 7.10949e-06 8.89062e-06 8.64928e-06 3.51384e-05 1.84548 3.71973
910 7.11319e-06 9.29931e-06 8.64928e-06 3.51384e-05 1.84548 3.71973
911 7.13164e-06 9.66339e-06 8.64928e-06 3.51384e-05 1.84548 3.71973
912 7.13323e-06 8.72776e-06 8.64928e-06 3.51384e-05 1.84548 3.71973
913 7.12783e-06 8.95101e-06 8.64928e-06 3.51384e-05 1.84548 3.71973
914 7.13551e-06 8.91423e-06 8.64928e-06 3.51384e-05 1.84548 3.71973
915 7.12432e-06 8.87776e-06 8.64928e-06 3.51384e-05 1.84548 3.71973
916 7.13822e-06 9.02488e-06 8.64928e-06 3.51384e-05 1.84548 3.71973
917 7.13643e-06 8.94164e-06 8.64928e-06 3.51384e-05 1.84548 3.71973
918 7.13256e-06 9.4238e-06 8.64928e-06 3.51384e-05 1.84548 3.71973
919 7.16689e-06 9.09457e-06 8.64928e-06 3.51384e-05 1.84548 3.71973
920 6.626e-06 8.60375e-06 8.64928e-06 3.51384e-05 1.84548 3.71973
921 6.65771e-06 9.2164e-06 8.60375e-06 3.50068e-05 1.84062 3.71276
922 6.66614e-06 8.75965e-06 8.60375e-06 3.50068e-05 1.84062 3.71276
923 6.67032e-06 8.62973e-06 8.60375e-06 3.50068e-05 1.84062 3.71276
924 6.67055e-06 8.66019e-06 8.60375e-06 3.50068e-05 1.84062 3.71276
925 6.68592e-06 8.66932e-06 8.60375e-06 3.50068e-05 1.84062 3.71276
926 6.68543e-06 8.71494e-06 8.60375e-06 3.50068e-05 1.84062 3.71276
927 6.67152e-06 8.76429e-06 8.60375e-06 3.50068e-05 1.84062 3.71276
928 6.69874e-06 9.14214e-06 8.60375e-06 3.50068e-05 1.84062 3.71276
929 6.69468e-06 8.53477e-06 8.60375e-06 3.50068e-05 1.84062 3.71276
930 6.69516e-06 8.61623e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
931 6.71035e-06 9.60967e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
932 6.70306e-06 8.603e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
933 6.7184e-06 8.68509e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
934 6.71609e-06 8.76788e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
935 6.71604e-06 8.9116e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
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937 6.71512e-06 8.66133e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
938 6.73767e-06 8.64165e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
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940 6.73365e-06 8.61855e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
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942 6.73118e-06 8.71297e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
943 6.75246e-06 8.61593e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
944 6.75161e-06 8.70512e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
945 6.75312e-06 8.81701e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
946 6.75674e-06 8.56368e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
947 6.76213e-06 9.47789e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
948 6.7688e-06 9.06505e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
949 6.77471e-06 8.64009e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
950 6.76955e-06 9.80001e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
951 6.77346e-06 8.84284e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
952 6.76699e-06 9.27283e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
953 6.80315e-06 9.38071e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
954 6.78572e-06 8.81496e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
955 6.8e-06 8.96916e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
956 6.79273e-06 8.67169e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
957 6.79395e-06 8.60098e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
958 6.79467e-06 8.79998e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
959 6.80597e-06 8.65542e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
960 6.80615e-06 8.7574e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
961 6.80478e-06 8.59825e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
962 6.82243e-06 9.05047e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
963 6.81232e-06 8.87693e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
964 6.81818e-06 8.76555e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
965 6.82235e-06 9.7768e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
966 6.82304e-06 8.9841e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
967 6.8217e-06 9.42211e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
968 6.83617e-06 9.60059e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
969 6.84425e-06 8.95972e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
970 6.57491e-06 8.73939e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
971 6.5914e-06 8.58218e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
972 6.59802e-06 8.5293e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
973 6.60227e-06 8.65087e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
974 6.60915e-06 8.56962e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
975 6.61284e-06 8.60909e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
976 6.61679e-06 9.05684e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
977 6.62699e-06 8.56556e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
978 6.63409e-06 8.55465e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
979 6.63196e-06 8.58121e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
980 6.64057e-06 8.6462e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
981 6.65158e-06 8.97506e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
982 6.64562e-06 8.59845e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
983 6.66258e-06 8.7264e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
984 6.65881e-06 8.66466e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
985 6.66929e-06 8.63941e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
986 6.66495e-06 8.70799e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
987 6.68248e-06 8.62192e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
988 6.67603e-06 8.62791e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
989 6.68681e-06 8.70036e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
990 6.69085e-06 8.67433e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
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992 6.70143e-06 8.68378e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
993 6.70627e-06 8.78456e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
994 6.71449e-06 8.64727e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
995 6.70589e-06 8.79068e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
996 6.71432e-06 8.62362e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
997 6.72051e-06 8.68657e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
998 6.7303e-06 8.66088e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
999 6.73264e-06 8.63112e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
1000 6.73721e-06 9.0921e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
1001 6.73969e-06 8.80234e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
1002 6.74929e-06 8.69429e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
1003 6.75291e-06 8.67224e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
1004 6.75139e-06 8.70253e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
1005 6.75521e-06 8.70994e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
1006 6.77257e-06 8.74637e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
1007 6.77143e-06 8.69007e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
1008 6.7782e-06 8.71028e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
1009 6.78139e-06 9.22564e-06 8.53477e-06 3.50287e-05 1.83323 3.71392
torchani/resources/ani-2x_8x/train7/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=3439425414
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;
]
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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