ANI-1xnr

This repository will contain companion data and model to the paper Exploring the frontiers of chemistry with a general reactive machine learning potential, by S. Zhang et al. https://doi.org/10.26434/chemrxiv-2022-15ct6-v3. In particular, we plan to release the final ANI-1xnr potential and the DFT calculations that comprise its training dataset.

Required software

Python3.5 or better Numpy H5PY

ANI-1xnr Model

The model (located within this repository: ani-1xnr/model/) can be used with the NeuroChem Binaries at one of the following locations: https://github.com/isayev/ASE_ANI https://github.com/atomistic-ml/neurochem