Aug 2026
A Dual-Mode Crystal Structure Prediction Framework for Fixed Element Sets and Fixed Structural Prototypes.
A deep-learning-enabled dual-mode CSP framework that simultaneously supports two complementary tasks: predicting stable crystal structures for given elemental compositions and identifying chemically viable elemental substitutions for a predefined crystal topology is proposed.
Chen Qin, Xiang-Yan Luo, Zhi-Xiang Fan et al.
· Inorganic Chemistry · 0 citations