3 papers
cs.LG2026
Lang2Str: Two-Stage Crystal Structure Generation with LLMs and Continuous Flow Models
Cong Liu, Chengyue Gong, Zhenyu Liu +2
Generative models hold great promise for accelerating material discovery but are often limited by their inflexible single-stage generative process in designing valid and diverse ma…
cond-mat.mtrl-sci2025
Stabilization of Metallic, Excitonic Insulator, and Superionic Phases in Helium-Rare Gas Compounds at Sub-Terapascal Pressures
Cong Liu, Jordi Boronat, Claudio Cazorla
Helium and rare gases (RG: Ne, Ar, Kr, Xe) are typically considered chemically inert, yet under the extreme pressures of planetary interiors they may form compounds with unexpected…
cond-mat.mtrl-sci2024
Crystal Structure Prediction and Phase Stability in Highly Anharmonic Silver-Based Chalcohalide Anti-Perovskites
Pol BenÃtez, Cibrán López, Cong Liu +4
Silver-based chalcohalide anti-perovskites (CAP), AgBC (B = S, Se; C = Cl, Br, I), represent an emerging family of energy materials with intriguing optoelectronic, vibrationa…