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October 5, 202525 citationsOpen Access

Orb-v3: atomistic simulation at scale

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BRBradley J. RhodesSVSander VandenhauteVŠVaidotas Šimkus

Key Points

  • Orb-v3 achieves a significant reduction in latency, over 10 times faster than previous models, and enhances system size scalability.
  • The model maintains high accuracy while exploring trade-offs among roto-equivariance, conservatism, and graph sparsity.
  • Contrary to existing views, non-equivariant architectures can successfully model essential physical properties with high-order derivatives.
  • This advance marks a pivotal shift in computational chemistry, enabling high-throughput and mesoscale all-atom simulations.

Abstract

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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Cite This Study

Rhodes et al. (2025) studied this question.

synapsesocial.com/papers/68e24e59d6d66a53c2472e62https://doi.org/10.48550/arxiv.2504.06231
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