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High-throughput computation and machine learning modeling of magnetic moments and Mössbauer parameters for Fe-based intermetallics

Bo Zhao and Hongbin Zhang*

  • *Contact author: hongbin.zhang@tu-darmstadt.de

Data-Driven Deciphering Structure–Mössbauer Spectroscopy Relationships in Iron-Based Compounds

Tao Yang, Jiaqing Zhang, Haotian Chen, Xiaoze Yuan, Yuwei Zhou, Wenping Guo, Xingchen Liu, Xiaotong Liu, and Jinjia Liu

J. Phys. Chem. Lett. 17 2111 (2026)

Equivariant machine learning of electric field gradients—Predicting the quadrupolar coupling constant in the MAPbI3 phase transition

Bernhard Schmiedmayer, Jop W. Wolffs, Gilles A. de Wijs, Arno P. M. Kentgens, Jonathan Lahnsteiner, and Georg Kresse

The Journal of Chemical Physics 163 214110 (2025)

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