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ANI-Al

This repository will contain companion data and model to the paper Automated discovery of a robust interatomic potential for aluminum, by J. S. Smith et al. [arxiv:2003.04934]. In particular, we plan to release the final ANI-Al potential and the DFT calculations that comprise its training dataset.

Required software

Python3.5 or better Numpy H5PY

Included extraction software

pyanitools.py -Contains a class called "anidataloader" for loading and parsing the ANI-Al data set.

example_data_sampler.py -Example of how to sample data from the anidataloader class.

Installation instructions

  1. export ani-al/readers/lib/ to PYTHONPATH.

  2. Run: example_data_sampler.py to test

ANI-Al Model

The model (located within this repository: ani-al/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

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