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cond-mat.mtrl-sci2026
Crystal structure prediction with nuclear quantum and finite-temperature effects via deep free energy learning
Xiaoyang Wang, Yinan Wang, Wenbo Zhao +4
Accurate crystal structure prediction (CSP) requires accounting for finite-temperature and nuclear quantum effects, yet first-principles evaluation of the free energy surface (FES)…
cond-mat.mtrl-sci2025
Revealing the dynamic responses of Pb under shock loading based on DFT-accuracy machine learning potential
Enze Hou, Xiaoyang Wang, Han Wang
Lead (Pb) is a typical low-melting-point ductile metal and serves as an important model material in the study of dynamic responses. Under shock-wave loading, its dynamic mechanical…