Polymorphism Crystal Structure Prediction with Adaptive Space Group Diversity Control.

ABSTRACT: Crystalline materials can form different structural arrangements (i.e., polymorphs) with the same chemical composition, exhibiting distinct physical properties depending on how they are synthesized or the conditions under which they operate. For example, carbon can exist as graphite (soft, conductive) or diamond (hard, insulating). Computational methods that can predict these polymorphs are vital in materials science, which help understand stability relationships, guide synthesis efforts, and discover new materials with desired properties without extensive trial-and-error experimentation. However, effective crystal structure prediction (CSP) algorithms for inorganic polymorph structures remain limited. ParetoCSP2 is proposed, a multi-objective genetic algorithm for polymorphism CSP that in

SUBMITTER: Omee SS 

PROVIDER: S-EPMC12713066 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature