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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/train0/networks/ANN-O.nnf-l4.wparam 0 → 100644
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398wIעATN<޸C88yK,0 =LE5mh=_-9C=HB8u`C:Q4{ =v9==nL8D8dE18=쨵35=u9|﹀COFq94:S׼VD0Tڃ!Tr':,8/P8Xr>R9=($R> :MD7na>.~7r9=>a9u)9:8WDb@6+9A8_A9兊<dP89&S邹'=ۥ->;*>"h9-G׹(6l:'b|=m}=d,Kf6뤽T޹=M>HP<p@YJX9M97N_m7KP;ڽ-< 0w9F9I$T=4Y3YP=F9
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torchani/resources/ani-2x_8x/train0/output.opt 0 → 100644
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torchani/resources/ani-2x_8x/train0/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/train0/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/train0/tolerance.dat 0 → 100644
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torchani/resources/ani-2x_8x/train1/cost.dat 0 → 100644
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2 0.000172723 0.000125949 1.79769e+308 1.79769e+308 inf inf
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894 6.87213e-06 8.3322e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
895 6.64768e-06 8.26776e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
896 6.65925e-06 8.24996e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
897 6.66917e-06 8.37374e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
898 6.6744e-06 8.2679e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
899 6.68257e-06 8.22495e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
900 6.68869e-06 8.23451e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
901 6.69552e-06 8.19488e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
902 6.69344e-06 8.35529e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
903 6.69815e-06 8.27068e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
904 6.71649e-06 8.22848e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
905 6.71706e-06 8.25676e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
906 6.71988e-06 8.44135e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
907 6.72443e-06 8.28262e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
908 6.72801e-06 8.31236e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
909 6.7366e-06 8.26984e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
910 6.73964e-06 8.37249e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
911 6.74782e-06 8.30714e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
912 6.75089e-06 8.44509e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
913 6.75937e-06 8.42588e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
914 6.75887e-06 8.38999e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
915 6.76731e-06 8.24215e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
916 6.77611e-06 8.3352e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
917 6.78034e-06 8.36167e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
918 6.78696e-06 8.43177e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
919 6.79293e-06 8.3028e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
920 6.79454e-06 8.33155e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
921 6.80028e-06 8.31786e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
922 6.79877e-06 8.29188e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
923 6.81263e-06 8.31358e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
924 6.81223e-06 8.34032e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
925 6.80884e-06 8.29324e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
926 6.82654e-06 8.31639e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
927 6.82412e-06 8.32944e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
928 6.8323e-06 8.41589e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
929 6.84014e-06 8.52928e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
930 6.83924e-06 8.3237e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
931 6.85183e-06 8.37958e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
932 6.85018e-06 8.42825e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
933 6.8671e-06 8.447e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
934 6.86326e-06 8.41134e-06 8.18935e-06 3.46186e-05 1.79575 3.69211
torchani/resources/ani-2x_8x/train1/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=3823465874
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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