Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics

2 code implementations • 11 Apr 2022 • Albert Musaelian, Simon Batzner, Anders Johansson, Lixin Sun, Cameron J. Owen, Mordechai Kornbluth, Boris Kozinsky

This work introduces Allegro, a strictly local equivariant deep learning interatomic potential that simultaneously exhibits excellent accuracy and scalability of parallel computation.

Atomic Forces