cuequivariance

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MinwooPark2026 / phosbench

Production MLIP molecular dynamics on consumer GPUs — a measured MACE + cuEquivariance deployment study on phosphorene (break-even maps, precision error budget, Nsight, RTX 3080 Ti).

hpc molecular-dynamics pytorch gpu-acceleration materials-science mace nsight machine-learning-interatomic-potentials cuequivariance phosphorene

Updated Jul 6, 2026
Python

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