torchani 0.1

2359a387 · Xiang Gao · Gao, Xiang · 2359a387 · 2359a387 · 2359a387
Commit 2359a387 authored Apr 01, 2018 by Xiang Gao Committed by Gao, Xiang Jul 20, 2018
20 changed files
--- a/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-N.nnf-l2.wparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-N.nnf-l2.wparam
--- a/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-N.nnf-l3.bparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-N.nnf-l3.bparam
--- a/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-N.nnf-l3.wparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-N.nnf-l3.wparam
--- a/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-N.nnf-l4.bparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-N.nnf-l4.bparam
--- a/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-N.nnf-l4.wparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-N.nnf-l4.wparam
--- a/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-O.nnf
+++ b/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-O.nnf
--- a/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-O.nnf-l1.bparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-O.nnf-l1.bparam
--- a/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-O.nnf-l1.wparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-O.nnf-l1.wparam
--- a/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-O.nnf-l2.bparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-O.nnf-l2.bparam
--- a/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-O.nnf-l2.wparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-O.nnf-l2.wparam
--- a/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-O.nnf-l3.bparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-O.nnf-l3.bparam
--- a/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-O.nnf-l3.wparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-O.nnf-l3.wparam
--- a/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-O.nnf-l4.bparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-O.nnf-l4.bparam
--- a/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-O.nnf-l4.wparam
+++ b/torchani/resources/ani-1x_dft_x8ens/train1/networks/ANN-O.nnf-l4.wparam
--- a/torchani/resources/ani-1x_dft_x8ens/train1/output.opt
+++ b/torchani/resources/ani-1x_dft_x8ens/train1/output.opt
--- a/torchani/resources/ani-1x_dft_x8ens/train1/rHCNO-5.2R_16-3.5A_a4-8.params
+++ b/torchani/resources/ani-1x_dft_x8ens/train1/rHCNO-5.2R_16-3.5A_a4-8.params
--- a/torchani/resources/ani-1x_dft_x8ens/train1/sae_linfit.dat
+++ b/torchani/resources/ani-1x_dft_x8ens/train1/sae_linfit.dat
--- a/torchani/resources/ani-1x_dft_x8ens/train1/tolerance.dat
+++ b/torchani/resources/ani-1x_dft_x8ens/train1/tolerance.dat
--- a/torchani/resources/ani-1x_dft_x8ens/train2/cost.dat
+++ b/torchani/resources/ani-1x_dft_x8ens/train2/cost.dat
--- a/torchani/resources/ani-1x_dft_x8ens/train2/inputtrain.ipt
+++ b/torchani/resources/ani-1x_dft_x8ens/train2/inputtrain.ipt