Unverified Commit 279e53ad authored by Christian Devereux's avatar Christian Devereux Committed by GitHub
Browse files

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>
parent 13cacd04
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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]
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
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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;
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l2valu=1.0000000e-06;
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layer [
nodes=96;
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l2valu=1.0000000e-06;
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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;
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l2valu=1.0000000e-06;
]
layer [
nodes=96;
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type=0;
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l2valu=1.0000000e-06;
]
layer [
nodes=1;
activation=6;
type=0;
]
$
}
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