E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials.

ABSTRACT: This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio calculations for molecular dynamics simulations. While most contemporary symmetry-aware models use invariant convolutions and only act on scalars, NequIP employs E(3)-equivariant convolutions for interactions of geometric tensors, resulting in a more information-rich and faithful representation of atomic environments. The method achieves state-of-the-art accuracy on a challenging and diverse set of molecules and materials while exhibiting remarkable data efficiency. NequIP outperforms existing models with up to three orders of magnitude fewer training data, challenging the widely held belief that deep neural networks require m

SUBMITTER: Batzner S 

PROVIDER: S-EPMC9068614 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature