Explainable machine learning for materials discovery: predicting the potentially formable Nd–Fe–B crystal structures and extracting the structure–stability relationship

Twenty new Nd–Fe–B crystal structures can be found via the elemental substitution of 5967 host structures of lanthanides–transition metals–light elements collected from the Open Quantum Materials Database. The average atomic coordination number and coordination number of the Fe sites are the most important factors in determining the structure–stability relationship of the new substituted Nd–Fe–B crystal structures.