Explainable Machine Learning for Materials Discovery: Predicting the Potentially Formable Nd-Fe-B Crystal Structures and Extracting Structure-Stability Relationship

Tien-Lam Pham, Duong-Nguyen Nguyen, Minh-Quyet Ha +3

New Nd-Fe-B crystal structures can be formed via the elemental substitution of LATX host structures, including lanthanides LA, transition metals T, and light elements X as B, C, N,…