Orb-v3: atomistic simulation at scale

About

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.

Benjamin Rhodes, Sander Vandenhaute, Vaidotas Šimkus, James Gin, Jonathan Godwin, Tim Duignan, Mark Neumann · 2025

Related benchmarks

Task	Dataset	Result
Energy barrier prediction	Acetylene hydrogenation on Pd(111) and PdAg surfaces 1.0 (test)	Energy Barrier (eV)—	32
Stability prediction	Matbench-Discovery unique structure prototypes	F1 Score0.905	30
Simulation Speed Estimation	Standard periodic atomic system ≈ 50 neighbors per atom, 6Å cutoff	Steps per Second77	23
Atomic distance prediction	Ag(111) surface adsorption	Main Chain Carbon Distance (Å)3.38	10
Material Discovery	Matbench-Discovery non-compliant full (test)	F1 Score88.7	10
Materials Stability Prediction	Matbench-Discovery	F1 Score90.5	10
Material Discovery	Matbench-Discovery 10k most stable	F1 Score96.4	10
Energy barrier prediction	PdAg surfaces	MAE0.11	7
Energy Prediction	Wiggle150 LAMBench	MAE (kcal/mol)11.9	4
Reaction Property Prediction	OC20 NEB LAMBench	MAE Activation Energy (eV)2.3	4