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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/train1/networks/ANN-S.nnf-l4.wparam 0 → 100644
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torchani/resources/ani-2x_8x/train1/output.opt 0 → 100644
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torchani/resources/ani-2x_8x/train1/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/train1/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/train1/tolerance.dat 0 → 100644
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torchani/resources/ani-2x_8x/train2/cost.dat 0 → 100644
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2 0.000194502 0.000120915 1.79769e+308 1.79769e+308 inf inf
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898 7.01224e-06 8.49601e-06 8.43645e-06 3.45698e-05 1.82264 3.68951
899 7.01647e-06 8.55765e-06 8.43645e-06 3.45698e-05 1.82264 3.68951
900 7.00837e-06 9.13586e-06 8.43645e-06 3.45698e-05 1.82264 3.68951
901 7.02882e-06 8.83357e-06 8.43645e-06 3.45698e-05 1.82264 3.68951
902 7.00896e-06 9.5924e-06 8.43645e-06 3.45698e-05 1.82264 3.68951
903 7.02083e-06 8.58723e-06 8.43645e-06 3.45698e-05 1.82264 3.68951
904 7.02876e-06 8.72501e-06 8.43645e-06 3.45698e-05 1.82264 3.68951
905 7.0278e-06 9.00604e-06 8.43645e-06 3.45698e-05 1.82264 3.68951
906 7.02893e-06 8.74696e-06 8.43645e-06 3.45698e-05 1.82264 3.68951
907 7.04333e-06 8.54895e-06 8.43645e-06 3.45698e-05 1.82264 3.68951
908 6.58741e-06 8.35967e-06 8.43645e-06 3.45698e-05 1.82264 3.68951
909 6.63005e-06 8.41484e-06 8.35967e-06 3.45447e-05 1.81432 3.68817
910 6.63313e-06 8.45759e-06 8.35967e-06 3.45447e-05 1.81432 3.68817
911 6.63169e-06 8.38354e-06 8.35967e-06 3.45447e-05 1.81432 3.68817
912 6.63308e-06 8.39278e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
913 6.64415e-06 8.58451e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
914 6.64686e-06 9.3241e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
915 6.65039e-06 8.43405e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
916 6.66266e-06 8.52184e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
917 6.65382e-06 8.49073e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
918 6.66671e-06 8.58497e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
919 6.6703e-06 8.4561e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
920 6.67009e-06 8.36943e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
921 6.67671e-06 8.40816e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
922 6.67441e-06 8.59239e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
923 6.68518e-06 8.45015e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
924 6.6863e-06 8.44796e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
925 6.68565e-06 8.73131e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
926 6.68881e-06 8.95437e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
927 6.70747e-06 8.6228e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
928 6.70129e-06 8.39457e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
929 6.70939e-06 8.57592e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
930 6.72106e-06 8.50713e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
931 6.703e-06 8.40753e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
932 6.73145e-06 8.62287e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
933 6.71712e-06 8.59669e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
934 6.74063e-06 8.54039e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
935 6.723e-06 8.48556e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
936 6.72728e-06 8.93022e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
937 6.73586e-06 8.77512e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
938 6.74545e-06 8.61588e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
939 6.74104e-06 8.59288e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
940 6.74277e-06 8.42146e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
941 6.7481e-06 8.45467e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
942 6.75805e-06 8.53266e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
943 6.75936e-06 8.55503e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
944 6.75958e-06 9.01414e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
945 6.76274e-06 8.55632e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
946 6.77443e-06 8.78027e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
947 6.77359e-06 8.45713e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
948 6.78339e-06 8.48528e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
949 6.78375e-06 8.74969e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
950 6.77764e-06 8.44286e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
951 6.78586e-06 8.46838e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
952 6.55665e-06 8.52308e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
953 6.57618e-06 8.40887e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
954 6.57891e-06 8.59791e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
955 6.58849e-06 8.67676e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
956 6.59582e-06 8.40466e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
957 6.59229e-06 8.7794e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
958 6.60073e-06 8.45064e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
959 6.60751e-06 8.62959e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
960 6.61247e-06 8.44402e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
961 6.61187e-06 8.39011e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
962 6.62218e-06 8.54461e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
963 6.62517e-06 8.515e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
964 6.63585e-06 8.57285e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
965 6.63888e-06 8.44993e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
966 6.64742e-06 8.48804e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
967 6.6508e-06 9.05174e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
968 6.65668e-06 8.39824e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
969 6.66355e-06 8.63174e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
970 6.66929e-06 8.88745e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
971 6.67333e-06 8.46178e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
972 6.6791e-06 8.63881e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
973 6.68265e-06 8.43132e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
974 6.68268e-06 8.4318e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
975 6.69517e-06 8.46075e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
976 6.69559e-06 8.52946e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
977 6.70085e-06 8.52075e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
978 6.70003e-06 8.56874e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
979 6.71049e-06 8.59147e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
980 6.71402e-06 8.48606e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
981 6.71831e-06 8.47668e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
982 6.72635e-06 8.45737e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
983 6.73492e-06 8.51113e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
984 6.73173e-06 8.45408e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
985 6.73961e-06 8.49492e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
986 6.74586e-06 8.48222e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
987 6.7518e-06 8.6109e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
988 6.75943e-06 8.46492e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
989 6.76579e-06 8.46196e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
990 6.76487e-06 8.52053e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
991 6.77278e-06 8.49662e-06 8.38354e-06 3.4466e-05 1.81691 3.68397
torchani/resources/ani-2x_8x/train2/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=1579426941
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;
]
$
}
torchani/resources/ani-2x_8x/train2/networks/ANN-Cl.nnf-l2.bparam 0 → 100644
View file @ 279e53ad
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\ No newline at end of file
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