Atomistic prediction of magnetic behaviour across chemistry, structure and temperature

Ruosong Shi; Chengbing Chen; Bicheng Liu; Daye Zheng; Duo Zhang; Zhengtao Huang; Teng Yang; Zefeng Cai; Xingliang Peng; Xinzijian Liu; Shenshen Yan; Xueqing Zhao; Jianbo Wang; Bin Liu; Han Wang; Ke Wang; Liuliu Han; Ben Xu

arXiv · 2610.24407

Atomistic prediction of magnetic behaviour across chemistry, structure and temperature

Ruosong Shi·Chengbing Chen·Bicheng Liu·Daye Zheng·Duo Zhang·Zhengtao Huang·Teng Yang·Zefeng Cai·Xingliang Peng·Xinzijian Liu·Shenshen Yan·Xueqing Zhao·Jianbo Wang·Bin Liu·Han Wang·Ke Wang·Liuliu Han·Ben Xu

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Abstract

Controlling magnetic phases and properties through composition and external conditions is central to the development of magnetic materials. Atomistic foundation models offer a route to predicting such behaviour across diverse materials, but magnetic materials remain challenging because their atomic structure and local moments are strongly coupled, while temperature and disorder drive magnetic moments into non-collinear states with evolving orientations and magnitudes. Broadly pretrained atomistic models still sample only limited magnetic diversity, while finite-temperature descriptions of coupled lattice and magnetic fluctuations remain largely material-specific. Here we introduce MagPT, pretrained across 48 elements on 912,492 spin-lattice configurations spanning structural, orientational and longitudinal magnetic fluctuations over 0 $\sim$ 1,000 K and 0 $\sim$ 10 GPa. By treating species, atomic positions and vector moments together, MagPT distinguishes magnetic states that share the same atomic structure but differ in spin configuration and energy. It captures magnetic behaviour across composition, temperature and length scales, from Slater-Pauling-type composition-magnetism relations in transition-metal alloys and finite-temperature phase evolution in elemental ferromagnets and magnetic shape-memory Heusler alloys, to emergent long-wavelength non-collinear spin textures in chiral magnets and local chemistry-magnetism coupling in high-entropy alloys. MagPT moves atomistic studies of magnetic materials beyond material-specific approaches, establishing a general framework for exploring and designing magnetic matter across diverse chemistries and conditions.

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Ruosong Shi, Chengbing Chen, Bicheng Liu, Daye Zheng, Duo Zhang, Zhengtao Huang, Teng Yang, Zefeng Cai, Xingliang Peng, Xinzijian Liu, Shenshen Yan, Xueqing Zhao, Jianbo Wang, Bin Liu, Han Wang, Ke Wang, Liuliu Han, Ben Xu. 2026-10-17. Atomistic prediction of magnetic behaviour across chemistry, structure and temperature. https://arxiv.org/abs/2610.24407

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