gpumd

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brucefan1983 /GPUMD

Graphics Processing Units Molecular Dynamics

machine-learning neural-network simulation gpu cuda molecular-dynamics neuroevolution high-performance-computing molecular-dynamics-simulation phonon physics-simulation natural-evolution-strategies heat-transport gpumd machine-learning-potential

UpdatedMar 17, 2025
Cuda

brucefan1983 /NEP_CPU

Star60

CPU version of NEP

neuroevolution nep gpumd pynep neuroevolution-potential machine-learned-potential calorine

UpdatedFeb 19, 2025
C++

AlexGabourie /thermo

Star25

GPUMD and LAMMPS helper functions for thermal computations

lammps thermal gpumd

UpdatedJul 2, 2022
Python

zhyan0603 /GPUMDkit

Star16

A Toolkit for GPUMD&NEP

gpumd neuroevolution-potential

UpdatedMar 17, 2025
Python

huygnguyen04 /GPUMD-UVA

Star5

Machine-learned potentials construction for high-entropy alloys properties using GPUMD package - UVA School of Engineering and Applied Science

python molecular-dynamics data-analysis hpc-systems gpumd

UpdatedNov 7, 2024
Python

re-breath /NebulaFlow

Star4

Command-line tool that assists molecular dynamics (MD) first-principles (DFT) calculations.

dft md nep gpumd

UpdatedFeb 21, 2025
Shell

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