Integrating machine learning interatomic potentials with batched optimization for crystal structure prediction

Digital Discovery 2026 Open access

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Authors: Chengxi Zhao, Zhaojia Ma, Daojin Fan, Siyu Hu, Leping Wang, Feng Hua, Weile Jia, En Shao, Guangming Tan, Jun Jiang, Linjiang Chen

DOI: 10.1039/d6dd00016a

Cited by: 1

References: 59

Abstract

BOMLIP-CSP is an open-source framework that accelerates crystal structure prediction via batched optimization with MLIPs while maintaining accuracy.

Machine Learning in Materials Science Computational Drug Discovery Methods Crystallography and molecular interactions

References 59