Training CAMP (Cartesian Atomic Moment Potential)

This repo contains example training scripts for the CAMP 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 CAMP model. Please follow the instructions in the main CAMP repo.

Folder and files

• dataset: the bilayer graphene and water datasets. For the LiPS and md17 datasets, please refer to the paper (below) for the download link.
• models: training scripts and the trained models.
• md: scripts to run molecular dynamics (MD) simulations in ASE using the trained models.

Citation

Wen, M., Huang, W. F., Dai, J., & Adhikari, S.. Cartesian Atomic Moment Machine Learning Interatomic Potentials. npj Computational Materials, 11, 128, 2025.

@article{wen2025cartesian,
    author  = {Wen, Mingjian and Huang, Wei-Fan and Dai, Jin and Adhikari, Santosh},
    title   = {Cartesian atomic moment machine learning interatomic potentials},
    journal = {npj Computational Materials},
    volume  = {11},
    number  = {128},
    year    = {2025},
    doi     = {10.1038/s41524-025-01623-4}
}