This repo contains example training scripts for the CarNet model, the trained models, and scripts to run molecular dynamics simulations using the trained models.
To use the scripts in this repo, you will first need to install the CarNet mdoels. Please follow the instructions in the main CarNet repo.
- models: training scripts and the trained models.
- md: scripts to run molecular dynamics (MD) simulations in ASE using the trained models.
Chen, Q., Pattamatta, A.S.L., Wang, B., Srolovitz, D.J. and Wen, M., 2026. Atomistic Machine Learning with Irreducible Cartesian Natural Tensors. arXiv preprint arXiv:2510.04015.
@article{chen2026atomistic,
title = {Atomistic Machine Learning with Irreducible Cartesian Natural Tensors},
author = {Chen, Qun and Pattamatta, ASL and Wang, Boyu and Srolovitz, David J and Wen,
Mingjian},
journal = {arXiv preprint arXiv:2510.04015},
year = {2026},
doi = {10.48550/arXiv.2510.04015},
}