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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/train5/tolerance.dat 0 → 100644
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torchani/resources/ani-2x_8x/train6/cost.dat 0 → 100644
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124 2.75938e-05 7.90403e-05 1.35362e-05 5.14978e-05 2.30871 4.50313
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196 2.52078e-05 4.22015e-05 1.19808e-05 4.88508e-05 2.17202 4.38587
197 4.45558e-05 1.33248e-05 1.19808e-05 4.88508e-05 2.17202 4.38587
198 2.29834e-05 2.01493e-05 1.19808e-05 4.88508e-05 2.17202 4.38587
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202 2.17702e-05 2.58807e-05 1.17553e-05 4.92063e-05 2.15148 4.4018
203 5.09799e-05 1.93774e-05 1.17553e-05 4.92063e-05 2.15148 4.4018
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207 1.98861e-05 1.12839e-05 1.09736e-05 4.7845e-05 2.07872 4.34049
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210 1.81118e-05 1.16483e-05 1.12839e-05 4.7114e-05 2.1079 4.3072
211 2.21369e-05 0.000104465 1.12839e-05 4.7114e-05 2.1079 4.3072
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213 2.23759e-05 2.97688e-05 1.12839e-05 4.7114e-05 2.1079 4.3072
214 4.01488e-05 1.82089e-05 1.12839e-05 4.7114e-05 2.1079 4.3072
215 2.25325e-05 0.000230348 1.12839e-05 4.7114e-05 2.1079 4.3072
216 9.04653e-05 1.13623e-05 1.12839e-05 4.7114e-05 2.1079 4.3072
217 2.20988e-05 1.29326e-05 1.12839e-05 4.7114e-05 2.1079 4.3072
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219 2.19335e-05 6.47071e-05 1.12839e-05 4.7114e-05 2.1079 4.3072
220 2.64546e-05 2.26344e-05 1.12839e-05 4.7114e-05 2.1079 4.3072
221 2.79783e-05 1.13978e-05 1.12839e-05 4.7114e-05 2.1079 4.3072
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223 1.84335e-05 1.14129e-05 1.12839e-05 4.7114e-05 2.1079 4.3072
224 2.29731e-05 1.12456e-05 1.12839e-05 4.7114e-05 2.1079 4.3072
225 3.81155e-05 2.18055e-05 1.12456e-05 4.67603e-05 2.10431 4.29101
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227 2.23326e-05 1.89743e-05 1.12456e-05 4.67603e-05 2.10431 4.29101
228 4.20044e-05 2.78684e-05 1.12456e-05 4.67603e-05 2.10431 4.29101
229 2.20715e-05 1.09923e-05 1.12456e-05 4.67603e-05 2.10431 4.29101
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233 1.87219e-05 2.24265e-05 1.09923e-05 4.60237e-05 2.08048 4.25707
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239 2.74662e-05 1.15189e-05 1.09923e-05 4.60237e-05 2.08048 4.25707
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243 2.52818e-05 1.89996e-05 1.09923e-05 4.60237e-05 2.08048 4.25707
244 2.2691e-05 1.40008e-05 1.09923e-05 4.60237e-05 2.08048 4.25707
245 4.07461e-05 1.18055e-05 1.09923e-05 4.60237e-05 2.08048 4.25707
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247 5.40262e-05 1.26941e-05 1.09923e-05 4.60237e-05 2.08048 4.25707
248 1.77964e-05 1.28959e-05 1.09923e-05 4.60237e-05 2.08048 4.25707
249 3.79183e-05 1.26875e-05 1.09923e-05 4.60237e-05 2.08048 4.25707
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251 4.80622e-05 2.524e-05 1.0969e-05 4.60115e-05 2.07828 4.25651
252 1.5355e-05 1.10897e-05 1.0969e-05 4.60115e-05 2.07828 4.25651
253 2.14825e-05 1.21908e-05 1.10897e-05 4.5701e-05 2.08968 4.24212
254 2.17077e-05 1.72169e-05 1.10897e-05 4.5701e-05 2.08968 4.24212
255 2.24154e-05 1.4838e-05 1.10897e-05 4.5701e-05 2.08968 4.24212
256 4.84928e-05 1.69719e-05 1.10897e-05 4.5701e-05 2.08968 4.24212
257 2.07351e-05 0.000100134 1.10897e-05 4.5701e-05 2.08968 4.24212
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263 3.19103e-05 1.18167e-05 1.10897e-05 4.5701e-05 2.08968 4.24212
264 3.75691e-05 1.20422e-05 1.10897e-05 4.5701e-05 2.08968 4.24212
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283 2.09253e-05 1.33836e-05 1.10897e-05 4.5701e-05 2.08968 4.24212
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287 1.5548e-05 1.28363e-05 1.10897e-05 4.5701e-05 2.08968 4.24212
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311 2.12069e-05 2.60287e-05 1.09383e-05 4.56839e-05 2.07537 4.24133
312 7.75714e-05 3.51528e-05 1.09383e-05 4.56839e-05 2.07537 4.24133
313 1.84488e-05 2.17909e-05 1.09383e-05 4.56839e-05 2.07537 4.24133
314 2.24174e-05 3.89339e-05 1.09383e-05 4.56839e-05 2.07537 4.24133
315 2.12464e-05 1.27106e-05 1.09383e-05 4.56839e-05 2.07537 4.24133
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317 1.60486e-05 1.2117e-05 1.09383e-05 4.56839e-05 2.07537 4.24133
318 2.03545e-05 1.68111e-05 1.09383e-05 4.56839e-05 2.07537 4.24133
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936 6.85653e-06 8.90137e-06 8.16252e-06 3.42605e-05 1.7928 3.67297
937 6.85597e-06 8.37142e-06 8.16252e-06 3.42605e-05 1.7928 3.67297
938 6.8535e-06 8.45936e-06 8.16252e-06 3.42605e-05 1.7928 3.67297
939 6.87451e-06 8.43171e-06 8.16252e-06 3.42605e-05 1.7928 3.67297
940 6.86781e-06 8.34205e-06 8.16252e-06 3.42605e-05 1.7928 3.67297
941 6.86893e-06 9.49723e-06 8.16252e-06 3.42605e-05 1.7928 3.67297
942 6.86726e-06 8.66623e-06 8.16252e-06 3.42605e-05 1.7928 3.67297
943 6.88749e-06 8.95889e-06 8.16252e-06 3.42605e-05 1.7928 3.67297
944 6.88063e-06 8.35418e-06 8.16252e-06 3.42605e-05 1.7928 3.67297
945 6.88496e-06 8.45899e-06 8.16252e-06 3.42605e-05 1.7928 3.67297
946 6.88377e-06 8.33434e-06 8.16252e-06 3.42605e-05 1.7928 3.67297
947 6.88572e-06 8.69296e-06 8.16252e-06 3.42605e-05 1.7928 3.67297
948 6.89728e-06 8.40396e-06 8.16252e-06 3.42605e-05 1.7928 3.67297
949 6.88761e-06 8.46988e-06 8.16252e-06 3.42605e-05 1.7928 3.67297
950 6.88575e-06 8.53804e-06 8.16252e-06 3.42605e-05 1.7928 3.67297
951 6.46906e-06 8.43755e-06 8.16252e-06 3.42605e-05 1.7928 3.67297
952 6.49754e-06 8.18042e-06 8.16252e-06 3.42605e-05 1.7928 3.67297
953 6.50376e-06 8.19482e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
954 6.51002e-06 8.47025e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
955 6.52024e-06 8.21299e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
956 6.51088e-06 8.22357e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
957 6.52198e-06 8.17471e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
958 6.52377e-06 8.46877e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
959 6.53552e-06 8.50494e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
960 6.52872e-06 8.21739e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
961 6.54192e-06 8.25994e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
962 6.53974e-06 8.18981e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
963 6.53953e-06 8.15688e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
964 6.5508e-06 8.85467e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
965 6.55838e-06 8.39423e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
966 6.55682e-06 8.18752e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
967 6.56398e-06 8.27795e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
968 6.56105e-06 8.47203e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
969 6.5635e-06 8.44811e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
970 6.58236e-06 8.26447e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
971 6.57318e-06 8.17592e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
972 6.58024e-06 8.51035e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
973 6.58551e-06 8.20488e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
974 6.58585e-06 8.48454e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
975 6.59084e-06 8.19601e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
976 6.59136e-06 8.19115e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
977 6.59529e-06 8.26141e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
978 6.60709e-06 8.44819e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
979 6.60481e-06 8.2763e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
980 6.61167e-06 8.29787e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
981 6.60509e-06 8.32344e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
982 6.62256e-06 8.43687e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
983 6.61684e-06 8.21754e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
984 6.62013e-06 8.28883e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
985 6.62056e-06 8.62594e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
986 6.63432e-06 8.30341e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
987 6.63565e-06 8.35042e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
988 6.6335e-06 8.26094e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
989 6.62701e-06 8.43552e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
990 6.64461e-06 8.44005e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
991 6.64075e-06 8.46534e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
992 6.65264e-06 8.21543e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
993 6.4305e-06 8.30123e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
994 6.44934e-06 8.17549e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
995 6.4459e-06 8.73286e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
996 6.45371e-06 8.16899e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
997 6.46168e-06 8.14383e-06 8.18042e-06 3.40693e-05 1.79477 3.6627
998 6.46743e-06 8.45376e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
999 6.4707e-06 8.15175e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1000 6.47933e-06 8.25554e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1001 6.48696e-06 8.25714e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1002 6.4873e-06 8.18845e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1003 6.49394e-06 8.37041e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1004 6.49408e-06 8.24317e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1005 6.50814e-06 8.2917e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1006 6.51179e-06 8.41113e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1007 6.51547e-06 8.18287e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1008 6.51941e-06 8.16968e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1009 6.51921e-06 8.24377e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1010 6.52995e-06 8.34334e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1011 6.53259e-06 8.19734e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1012 6.54258e-06 8.21954e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1013 6.54608e-06 8.24742e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1014 6.54637e-06 8.20496e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1015 6.55957e-06 8.23194e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1016 6.56318e-06 8.2429e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1017 6.56327e-06 8.25444e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1018 6.56589e-06 8.29527e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1019 6.56838e-06 8.61856e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1020 6.5791e-06 8.23251e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1021 6.57838e-06 8.31557e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1022 6.58961e-06 8.22612e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1023 6.59158e-06 8.28726e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1024 6.59643e-06 8.2903e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1025 6.5977e-06 8.25434e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1026 6.61151e-06 8.74719e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1027 6.60797e-06 8.24552e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1028 6.61069e-06 8.2985e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1029 6.62604e-06 8.48105e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1030 6.62456e-06 8.38441e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1031 6.63215e-06 8.28386e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1032 6.63075e-06 8.57219e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1033 6.64105e-06 8.43207e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1034 6.64304e-06 8.32658e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1035 6.64579e-06 8.30575e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1036 6.65136e-06 8.30885e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
1037 6.65542e-06 8.36251e-06 8.14383e-06 3.41417e-05 1.79075 3.6666
torchani/resources/ani-2x_8x/train6/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=2546805046
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/train6/networks/ANN-Cl.nnf-l3.bparam 0 → 100644
View file @ 279e53ad
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\ No newline at end of file
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