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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>
parent 13cacd04
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torchani/resources/ani-2x_8x/train3/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/train3/sae_linfit.dat 0 → 100644
View file @ 279e53ad
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/train3/tolerance.dat 0 → 100644
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torchani/resources/ani-2x_8x/train4/cost.dat 0 → 100644
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1 0.00381343 0.000150495 1.79769e+308 1.79769e+308 inf inf
2 0.000174821 8.40715e-05 1.79769e+308 1.79769e+308 inf inf
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899 6.62691e-06 8.50497e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
900 6.6323e-06 8.27879e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
901 6.63455e-06 8.43228e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
902 6.64491e-06 8.35828e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
903 6.64751e-06 8.30859e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
904 6.65056e-06 8.3909e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
905 6.656e-06 8.61429e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
906 6.66034e-06 8.36029e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
907 6.66761e-06 8.37881e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
908 6.67075e-06 8.34501e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
909 6.67834e-06 8.37278e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
910 6.67504e-06 8.38332e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
911 6.68033e-06 8.52111e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
912 6.68757e-06 8.37453e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
913 6.69764e-06 8.49312e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
914 6.69328e-06 8.33531e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
915 6.70603e-06 8.37447e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
916 6.71329e-06 8.41026e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
917 6.71688e-06 8.42559e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
918 6.71292e-06 8.3587e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
919 6.72507e-06 8.38478e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
920 6.72986e-06 8.8905e-06 8.24409e-06 3.4563e-05 1.80174 3.68915
torchani/resources/ani-2x_8x/train4/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=676266710
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/train4/networks/ANN-C.nnf-l3.bparam 0 → 100644
View file @ 279e53ad
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?M$/8к2=ڸ#Lٛ_ݹ8z s6WʷDc:OgqEŞ}4il¢% PHܸz3긍WW[`OSmnUGe
\ No newline at end of file
torchani/resources/ani-2x_8x/train4/networks/ANN-Cl.nnf-l2.bparam 0 → 100644
View file @ 279e53ad
sw[37B7v:v6E.mk:6d6.6Ѷϴ&7^B67x6.W!U:52S ;96a14@] G76q6J;|Y,(G65U4c5zŶL63O:Yg3`:m6U\ 75Rs ƷDQP5Rq;+7uG7S3!7o6|C5P6:=L=6c._0w9h;á6Oֵfi(3fr5y55rf6fmaɌ6we5=8K5K6 37Ac6?j4Ķ6A5'P%6<6M7`k7¥7[yR޶S'>]r5&,7@gA>65 `6Ђ5]1Ѓ23&7&275G>¶6
\ No newline at end of file
torchani/resources/ani-2x_8x/train4/networks/ANN-Cl.nnf-l3.bparam 0 → 100644
View file @ 279e53ad
s6m7~)76Q@75A4 t68Yⶄ[6X6r6O5CVӱ3_ĵU5,47(7Fn46C<ۗ7' 677D|
7WU6mtm^6^6ui.70{6U.6h
74>Lz6fH̷S s8F6X]6=5/WL&6+ G6#8 j7A5|e{6W=60-(7H6G526s5{nb7Y77<k26@nL68(r#)F-﵅^l@"6
\ No newline at end of file
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