2 papers
cond-mat.mtrl-sci2026
Selective Random Structure Search (SRSS): Unbiased Exploration of Polymorphs in Crystals
Jiexi Song, Diwei Shi, Aixian She +2
Crystal structure prediction has traditionally relied on prototype-based seeding, approaches that often bias sampling toward known low-energy basins and overlook metastable polymor…
cond-mat.mtrl-sci2026
GEWUM: General Exploration Workflow for the Utopia of Materials: A Unified Platform for Automated Structure Generation, Selection, and Validation
Jiexi Song, Aixian She, Changpeng Song +3
The fragmented landscape of existing computational tools often hinders the seamless integration of large-scale structure prediction with rigorous stability validation. To address t…