3 papers
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 discovery of materials with tailored properties is increasingly reliant on computational methods. However, the fragmented landscape of existing software often hinders the seaml…
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
Accelerating Discovery of Ternary Chiral Materials via Large-Scale Random Crystal Structure Prediction
Jiexi Song, Diwei Shi, Fengyuan Xuan +1
Chiral inorganic crystals, particularly semiconductors with Weyl points near the band edges or semimetals hosting Weyl points at the Fermi level, have attracted considerable intere…