Overview

Introduction

Allegro is a strictly local E(3)-equivariant machine-learning interatomic potential, implemented as a NequIP extension package.

Citing Allegro

If you use Allegro in your research, please cite our article:

@article{musaelian2023learning,
    title={Learning local equivariant representations for large-scale atomistic dynamics},
    author={Musaelian, Albert and Batzner, Simon and Johansson, Anders and Sun, Lixin and Owen, Cameron J and Kornbluth, Mordechai and Kozinsky, Boris},
    journal={Nature Communications},
    volume={14},
    number={1},
    pages={579},
    year={2023},
    publisher={Nature Publishing Group UK London}
}