/tools/GPUMD

GPUMD

brucefan1983/GPUMD

721 stars170 forksCudaWebsiteAdded February 4, 2026
summary

GPUMD is a highly efficient molecular dynamics package designed for GPU acceleration. It supports the training and application of neuroevolution potentials, enabling advanced atomistic simulations for various materials.

description

Graphics Processing Units Molecular Dynamics

topics

molecular-dynamics-simulationheat-transportcudamolecular-dynamicsgpumdphonongpumachine-learningphysics-simulationsimulationneural-networkneuroevolutionnatural-evolution-strategieshigh-performance-computingmachine-learning-potential

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