Unverified Commit 1b2faf43 authored by Gao, Xiang's avatar Gao, Xiang Committed by GitHub
Browse files

Add ANI model zoo (#169)

* add ANI model zoo

* Update cache_aev.py
parent b3c7e0e3
!InputFile for Force Prediction Network
sflparamsfile=rHCNO-5.2R_16-3.5A_a4-8.params
ntwkStoreDir=networks/
atomEnergyFile=sae_linfit.dat
nmax=0! Maximum number of iterations (0 = inf)
tolr=100! Tolerance - early stopping
emult=0.5!Multiplier by eta after tol switch
eta=0.001! Eta -- Learning rate
tcrit=1.0E-5! Eta termination criterion
tmax=0! Maximum time (0 = inf)
tbtchsz=2560
vbtchsz=2560
gpuid=0
ntwshr=0
nkde=2
energy=1
force=0
fmult=0.0
pbc=0
cmult =0.001
runtype=ANNP_CREATE_HDNN_AND_TRAIN!Create and train a HDN network
network_setup {
inputsize=384;
atom_net H $
layer [
nodes=160;
activation=9;
type=0;
l2norm=1;
l2valu=0.0001;
]
layer [
nodes=128;
activation=9;
type=0;
l2norm=1;
l2valu=0.00001;
]
layer [
nodes=96;
activation=9;
type=0;
l2norm=1;
l2valu=0.000001;
]
layer [
nodes=1;
activation=6;
type=0;
]
$
atom_net C $
layer [
nodes=144;
activation=9;
type=0;
l2norm=1;
l2valu=0.0001;
]
layer [
nodes=112;
activation=9;
type=0;
l2norm=1;
l2valu=0.00001;
]
layer [
nodes=96;
activation=9;
type=0;
l2norm=1;
l2valu=0.000001;
]
layer [
nodes=1;
activation=6;
type=0;
]
$
atom_net N $
layer [
nodes=128;
activation=9;
type=0;
l2norm=1;
l2valu=0.0001;
]
layer [
nodes=112;
activation=9;
type=0;
l2norm=1;
l2valu=0.00001;
]
layer [
nodes=96;
activation=9;
type=0;
l2norm=1;
l2valu=0.000001;
]
layer [
nodes=1;
activation=6;
type=0;
]
$
atom_net O $
layer [
nodes=128;
activation=9;
type=0;
l2norm=1;
l2valu=0.0001;
]
layer [
nodes=112;
activation=9;
type=0;
l2norm=1;
l2valu=0.00001;
]
layer [
nodes=96;
activation=9;
type=0;
l2norm=1;
l2valu=0.000001;
]
layer [
nodes=1;
activation=6;
type=0;
]
$
}
adptlrn=OFF ! Adaptive learning (OFF,RMSPROP)
decrate=0.9 !Decay rate of RMSPROP
moment=ADAM! Turn on momentum or nesterov momentum (OFF,CNSTTEMP,TMANNEAL,REGULAR,NESTEROV)
mu=0.99 ! Mu factor for momentum
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