CrystalJev: thinking fast and slow with atomistic foundation models for materials discovery

arXiv:2610.06985v1 Announce Type: cross Abstract: Atomistic foundation models triage millions of hypothetical materials but are used as slow simulators, their thresholded energies taken at face value. They are better read as fast decision-makers. CrystalJev queries a frozen interatomic potential once per unrelaxed structure and answers typed questions with calibrated probabilities, finite-sample guarantees and a rule for when to think slowly. Across 65 Matbench Discovery models, a 'stable' call is a probability in disguise, explained by a model's errors and the candidate population. Once train

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