brucefan1983/GPUMD

Graphics Processing Units Molecular Dynamics

CudaPythonC++MATLABShellMakefileOthermachine-learningneural-networksimulationgpucudamolecular-dynamicsneuroevolutionhigh-performance-computingmolecular-dynamics-simulationphononphysics-simulationnatural-evolution-strategiesheat-transportgpumdmachine-learning-potential
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GPUMD What is GPUMD? GPUMD stands for Graphics Processing Units Molecular Dynamics. GPUMD is a highly efficient general-purpose molecular dynamic (MD) package fully implemented on graphics processing units (GPUs). It enables training and using a class of machine-learned potentials (MLPs) called neuroevolution potentials (NEPs). See this nep-data Gitlab repo for some of the published NEP potentials and the related training/testing data. Prerequisites You need to have a GPU card with compute capability...
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