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cond-mat.mtrl-sci2026
GPUMDkit: A User-Friendly Toolkit for GPUMD and NEP
Zihan Yan, Denan Li, Xin Wu +20
Machine-learned interatomic potentials have revolutionized molecular dynamics simulations by providing quantum-mechanical accuracy at empirical-potential speeds. The graphics proce…
cond-mat.mtrl-sci2026
Evolution of Phonon Transport Across Structural Phase Transitions in MgAgSb
Luman Shang, Yu Wu, Yufan Liu +3
MgAgSb, a promising thermoelectric material, undergoes reversible phase transitions that drastically alter its thermal transport behavior. Using first-principles calculations, we s…