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Data and code for: Universal machine-learning interatomic potentials reduce magnetostructural energetics to elasticity: a benchmark on antiferromagnetic CrN and MnO

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Zenodo2026-11-01 更新2026-11-05 收录
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Reference data (with per-row provenance), input structures, raw model outputs, derived statistics, relaxed geometries, analysis and scoring scripts, pinned environments and figure generators for a zero-shot benchmark of seven spin-blind universal machine-learning interatomic potentials (MACE-MP-0, CHGNet, SevenNet-0, M3GNet-MatPES, MatterSim, Orb-v3, GRACE-2L-OMAT) on the magnetic energetics of antiferromagnetic CrN and MnO. No new DFT calculations were performed; all reference values are taken from published work.

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Zenodo
创建时间:
2026-11-01
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