AIQM - Giters

AIQM's repositories

Accurate Neural Network Potential on PyTorch

Language:PythonMIT435 31 164

Atoms In Molecules Neural Network Potential

Language:PythonMIT87 10 4

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.

Language:HTMLMIT51 5 7

Common tools for PyTorch based neural network potentials

Language:PythonMIT3 60

MIT2 5 1

Scripts to generate the results from the ANI-2x paper.

Language:Jupyter Notebook2 7 2

070

Tesing docs for nnp

050

This is a testing repository for CI scripts of torchani

040