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cond-mat.mtrl-sci2025
CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks
Krit Tangsongcharoen, Teerachote Pakornchote, Chayanon Atthapak +6
Determining whether a candidate crystalline material is thermodynamically stable depends on identifying its true ground-state structure, a central challenge in computational materi…
cond-mat.mtrl-sci2024★ 1 cited
Accurate Crystal Structure Prediction of New 2D Hybrid Organic Inorganic Perovskites
Nima Karimitari, William J. Baldwin, Evan W. Muller +4
Low dimensional hybrid organic-inorganic perovskites (HOIPs) represent a promising class of electronically active materials for both light absorption and emission. The design space…