most citedGPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations

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physics.comp-ph2022★ 463 cited

GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations

Zheyong Fan, Yanzhou Wang, Penghua Ying +17

We present our latest advancements of machine-learned potentials (MLPs) based on the neuroevolution potential (NEP) framework introduced in [Fan et al., Phys. Rev. B 104, 104309 (2…