Training CarNet (Cartesian Natural Tensor Networks) models

This repo contains example training scripts for the CarNet model, the trained models, and scripts to run molecular dynamics simulations using the trained models.

Installation

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.

Folder and files

• models: training scripts and the trained models.
• md: scripts to run molecular dynamics (MD) simulations in ASE using the trained models.

Citation

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    = {2025},
  doi     = {10.48550/arXiv.2510.04015},
}