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: Christian Devereux <cdever01@ufl.edu>
Co-authored-by: Farhad Ramezanghorbani <farhadrgh@users.noreply.github.com>

torchani/resources/ani-2x_8x/train4/rHCNOSFCl-5.1R_16-3.5A_a8-4.params

+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/train4/sae_linfit.dat

+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/train4/tolerance.dat

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torchani/resources/ani-2x_8x/train5/cost.dat

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+872 6.82518e-06 8.56994e-06 8.266e-06 3.49585e-05 1.80413 3.7102
+873 6.82999e-06 8.38494e-06 8.266e-06 3.49585e-05 1.80413 3.7102
+874 6.83555e-06 8.41737e-06 8.266e-06 3.49585e-05 1.80413 3.7102
+875 6.84222e-06 8.43892e-06 8.266e-06 3.49585e-05 1.80413 3.7102
+876 6.84022e-06 8.51158e-06 8.266e-06 3.49585e-05 1.80413 3.7102
+877 6.85011e-06 8.43094e-06 8.266e-06 3.49585e-05 1.80413 3.7102
+878 6.85656e-06 8.40522e-06 8.266e-06 3.49585e-05 1.80413 3.7102

torchani/resources/ani-2x_8x/train5/inputtrain.ipt

+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=1521170250
+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;
+        ]
+    $
+}