most citedqNEP: A highly efficient neuroevolution potential with dynamic charges for large-scale atomistic simulations

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cond-mat.mtrl-sci2026

MinSurf: resolving the atomic-scale stability landscape of mineral surfaces

Fengzijun Pan, Zhoulin Liu, Pingyang Zhang +4

Mineral surfaces govern interfacial reactivity in carbon mineralization, geo-energy storage, contaminant immobilization, heterogeneous catalysis and electrochemical interface engin…

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…