Stable crystal structure prediction using machine learning-based formation energy and empirical potential function

2024/09/14 by Lu Li, Jianing Shen, Qinkun Xiao +4
Materials Science · #Crystallization and Solubility Studies #Machine Learning in Materials Science #X-ray Diffraction in Crystallography

paper · doi:10.1016/j.cclet.2024.110421

openalex publication_date 2024/09/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30

Citations

• SchNet – A deep learning architecture for molecules and materials