2605.16230
2026-05-18
cond-mat.mtrl-sci
cs.LG
Universal Magnetic Structure Prediction from Atomic Coordinates with Near-Experimental Accuracy
从原子坐标预测通用磁结构并实现接近实验精度
Abhijatmedhi Chotrattanapituk, Ryotaro Okabe, Eunbi Rha, Mariya Al-Hinai, Eugene Jiang, Daniel Pajerowski, Yongqiang Cheng, Joshua J. Turner, Mingda Li
发表机构
*
Quantum Measurement Group, MIT, Cambridge, MA 02139, USA(麻省理工学院量子测量组)
;
Department of Electrical Engineering and Computer Science, MIT, Cambridge, MA 02139, USA(麻省理工学院电气工程与计算机科学系)
;
Department of Chemistry, MIT, Cambridge, MA 02139, USA(麻省理工学院化学系)
;
Department of Nuclear Science and Engineering, MIT, Cambridge, MA 02139, USA(麻省理工学院核科学与工程系)
;
Department of Physics, MIT, Cambridge, MA 02139, USA(麻省理工学院物理系)
;
Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA(橡树岭国家实验室中子散射组)
;
SLAC National Accelerator Laboratory, Menlo Park, CA 94025, USA(斯坦福直线加速器实验室)
AI总结
本文提出磁结构网络(MSN),通过原子晶体结构直接预测磁结构,利用原始调制结构表示(PMSR)统一编码调制结构,实现高精度磁结构预测,为磁性材料发现提供新方法。