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Tangent-Plane Evidential Uncertainty in Active Learning for Magnetic Interatomic Potentials

Computational Physics 2026-05-13 v1

Abstract

Magnetic interatomic potentials need to account for coupled lattice and spin degrees of freedom, yet constructing reliable training sets remains costly because noncollinear first-principles labels are expensive. Active learning can mitigate this cost, provided that the uncertainty estimate is physically meaningful for the magnetic-response targets that drive spin reorientation. Here we extend the e2IP\mathrm{e}^2\mathrm{IP} evidential framework to magnetic machine-learning interatomic potentials by formulating the projected spin-force likelihood and the corresponding epistemic uncertainty in the tangent plane orthogonal to the local spin direction. This construction prevents the uncertainty model from allocating probability mass to a radial spin component that is absent from the constrained-moment supervision. Using bulk BiFeO3_3 and monolayer CrTe2_2 as benchmark systems, we show that the resulting tangent-plane epistemic uncertainty indicator UepisfU_{\mathrm{epi}}^{\mathrm{sf}} correlates strongly with prediction error and selects more informative configurations than random sampling, simultaneously improving energy, force, and projected spin-force accuracy. These results demonstrate a physically interpretable and data-efficient route for constructing uncertainty-aware magnetic machine-learning interatomic potentials.

Keywords

Cite

@article{arxiv.2605.12353,
  title  = {Tangent-Plane Evidential Uncertainty in Active Learning for Magnetic Interatomic Potentials},
  author = {Yang Cheng and Hongyu Yu and Hongjun Xiang},
  journal= {arXiv preprint arXiv:2605.12353},
  year   = {2026}
}
R2 v1 2026-07-22T07:08:05.682Z