AI and the World's Hard Problems · Chemistry & materials · arXiv · 2026-10-20
Atomistic prediction of magnetic behaviour across chemistry, structure and temperature
Predicting magnetic behaviour is hard because atomic structure and local moments are strongly coupled, and temperature drives moments into non-collinear states. The authors introduce MagPT, pretrained on 912,492 spin-lattice configurations across 48 elements, which treats species, positions and vector moments together. It reproduces composition-magnetism trends in transition-metal alloys, finite-temperature phase evolution in elemental ferromagnets and Heusler alloys, spin textures in chiral magnets, and local chemistry-magnetism coupling in high-entropy alloys.