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

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…

• NS
  National Science Foundation

  Awards: DE-AC05-00OR22725, DE-AC02-05CH11231, 2011754, DMR-2011754
• UD
  U.S. Department of Energy

  Awards: -AC02-05CH11231, AC05-00OR22725, Contract No. DE-AC02-05CH11231, 05CH11231, DE-AR0000775, DE-SC0022199, No. DE-AC02-05CH11231, DE-SC0021110, AC02-05CH11231, DE-AC02, under Contract DE-AC05-00OR22725, DE-AC02-05CH11231, SC0021110, DE-SC001257, DE-AC05, DE-SC0012573, 00OR22725, DE-AC02-
• SF
  Simons Foundation

  Awards: 454953 Matthieu Wyart, 454953
• HU
  Harvard University

  Award: DMR-2011754
• UO
  University of Texas at Austin
• RB
  Robert Bosch
• AR
  Advanced Research Projects Agency - Energy

  Awards: DE-AC05-00OR22725, DE-AR0000775, Contract No. DE-AC02-05CH11231, DE-SC0021110, DE-AC02-05CH11231
• OO
  Office of Science

  Awards: DE-AC05-00OR22725, DE-SC0022199, AC02-05CH11231, -AC02-05CH11231, DE-AC02, DE-SC0021110, DE-SC0012573, No. DE-AC02-05CH11231, Contract No. DE-AC02-05CH11231, AC05-00OR22725
• AR
  Advanced Research Projects Agency
• MR
  Materials Research Science and Engineering Center, Harvard University

  Awards: DE-AC02-05CH11231, DMR-2011754, 2011754
• MU
  Multidisciplinary University Research Initiative

  Award: N00014-20-1-2418
• OO
  Office of Naval Research

  Awards: DE-AC02-05CH11231, DE-AC05-00OR22725, N00014-20-1-2418, N00014
• DO
  Division of Materials Research

  Awards: DMR-2011754, 2011754
• BE
  Basic Energy Sciences

  Awards: DE-AC02, -SC0012573, DE-AC05-00OR22725, AC02-05CH11231, AC05-00OR22725, DE-SC0021110, DE-SC0012573, DE-SC0022199, Contract No. DE-AC02-05CH11231, DE-AC02-05CH11231, No. DE-AC02-05CH11231, -AC02-05CH11231
• AS
  Advanced Scientific Computing Research

  Awards: DE-AC02-05CH11231, DE-AC05-00OR22725, Contract No. DE-AC02-05CH11231, DE-SC0021110, Contract DE-AC05-00OR22725
• LD
  Laboratory Directed Research and Development

  Awards: DE-AC05-00OR22725, DE-AC02-05CH11231
• FD
  FAS Division of Science, Harvard University
• OR
  Oak Ridge National Laboratory

  Awards: AC05-00OR22725, DE-AC02-05CH11231
• LB
  Lawrence Berkeley National Laboratory

  Awards: DE-AC02-05CH11231, U.S. Department of Energy Contract No. DE-AC02-05CH11231, No. DE-AC02-05CH11231, DE-AC05-00OR22725, Contract No. DE-AC02-05CH11231, 05CH11231, AC02-05CH11231