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arXiv · 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
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Abstract

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.

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Mark Neumann, James Gin, Benjamin Rhodes, Steven Bennett, Zhiyi Li, Hitarth Choubisa, Arthur Hussey, Jonathan Godwin. 2024-10-29. Orb: A Fast, Scalable Neural Network Potential. https://arxiv.org/abs/2410.22570

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