Paper ID: 2410.22570

Orb: A Fast, Scalable Neural Network Potential

Mark Neumann, James Gin, Benjamin Rhodes, Steven Bennett, Zhiyi Li, Hitarth Choubisa, Arthur Hussey, Jonathan Godwin

We introduce Orb, a family of universal interatomic potentials for atomistic modelling of materials. Orb models are 3-6 times faster than existing universal potentials, stable under simulation for a range of out of distribution materials and, upon release, represented a 31% reduction in error over other methods on the Matbench Discovery benchmark. We explore several aspects of foundation model development for materials, with a focus on diffusion pretraining. We evaluate Orb as a model for geometry optimization, Monte Carlo and molecular dynamics simulations.

Submitted: Oct 29, 2024