Papers › Orb-v3: atomistic simulation at scale

Orb-v3: atomistic simulation at scale

8 Apr 2025arXiv:2504.06231links table onlyarchive 2025-07-28

Benjamin Rhodes, Sander Vandenhaute, Vaidotas Šimkus, James Gin, Jonathan Godwin, Tim Duignan, Mark Neumann

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We introduce Orb-v3, the next generation of the Orb family of universal interatomic potentials. Models in this family expand the performance-speed-memory Pareto frontier, offering near SoTA performance across a range of evaluations with a >10x reduction in latency and > 8x reduction in memory. Our experiments systematically traverse this frontier, charting the trade-off induced by roto-equivariance, conservatism and graph sparsity. Contrary to recent literature, we find that non-equivariant, non-conservative architectures can accurately model physical properties, including those which require higher-order derivatives of the potential energy surface. This model release is guided by the principle that the most valuable foundation models for atomic simulation will excel on all fronts: accuracy, latency and system size scalability. The reward for doing so is a new era of computational chemistry driven by high-throughput and mesoscale all-atom simulations.

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