Atomistic prediction of magnetic behaviour across chemistry, structure and temperature

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 ∼ 1,000 K and 0 ∼ 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.

Atomistic Indicators of the Ductile-to-Brittle Transition in Polycrystalline Tungsten: Temperature and Rhenium Effects on Crack-Tip Plasticity
Divyesh Mistry, Avik Mahata
arXiv27 Aug 2026PreprintCC BY 4.0Full textCondensed matterarXiv
MASON: Materials Atomistic Structure builder Operated in Natural language
Xinyue Zhang, Jixiang Li, Bin Shao +3
arXiv14 Oct 2026PreprintCC BY 4.0Full textCondensed matterarXiv
Charge density-supervised real-space representations for atomistic energy prediction
Heting Liao, Masato Wakeda, Takahito Ohmura
arXiv27 Oct 2026PreprintarXiv licenceFull textCondensed matterarXiv
Atomistic Insights into the Hydration Structure of Stachyose: A Minimum-Distance Distribution Function Approach
Xiankai Jiang, Yuqiao Shen, Xiaolei Yin +2
Molecules22 Oct 2026Peer-reviewedCC BY 4.0Atomic, molecular & optical physicsCrossref
Swift heavy ion processing of CH₃CN ices: Structure and implications for Titan’s lower atmosphere nitrile chemistry
Y. Murhej, A.L.F. de Barros, R. Sreeja +5
Icarus8 Sep 2026Peer-reviewedCC BY 4.0Full textGeneral astronomy Theoretical & computational chemistryHAL

Cite

BibTeX RIS

BibTeX

@misc{shi2026atomistic,
  title = {{Atomistic prediction of magnetic behaviour across chemistry, structure and temperature}},
  author = {Ruosong Shi and Chengbing Chen and Bicheng Liu and Daye Zheng and Duo Zhang and Zhengtao Huang and Teng Yang and Zefeng Cai and Xingliang Peng and Xinzijian Liu and Shenshen Yan and Xueqing Zhao and Jianbo Wang and Bin Liu and Han Wang and Ke Wang and Liuliu Han and Ben Xu},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2610.24407},
  eprint = {2610.24407},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2610.24407},
  note = {CC BY 4.0},
}

RIS

TY  - UNPB
TI  - Atomistic prediction of magnetic behaviour across chemistry, structure and temperature
AU  - Ruosong Shi
AU  - Chengbing Chen
AU  - Bicheng Liu
AU  - Daye Zheng
AU  - Duo Zhang
AU  - Zhengtao Huang
AU  - Teng Yang
AU  - Zefeng Cai
AU  - Xingliang Peng
AU  - Xinzijian Liu
AU  - Shenshen Yan
AU  - Xueqing Zhao
AU  - Jianbo Wang
AU  - Bin Liu
AU  - Han Wang
AU  - Ke Wang
AU  - Liuliu Han
AU  - Ben Xu
PY  - 2026
DA  - 2026/10/17
PB  - arXiv
DO  - 10.48550/arxiv.2610.24407
UR  - https://arxiv.org/abs/2610.24407
AB  - 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 ∼ 1,000 K and 0 ∼ 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.
ER  -

Abstract

Related

Cite