brucefan1983 / GPUMD Star 461 Code Issues Pull requests Discussions 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 Updated Oct 16, 2024 Cuda
brucefan1983 / NEP_CPU Star 49 Code Issues Pull requests CPU version of NEP neuroevolution nep gpumd pynep neuroevolution-potential machine-learned-potential calorine Updated Oct 16, 2024 C++
AlexGabourie / thermo Star 25 Code Issues Pull requests GPUMD and LAMMPS helper functions for thermal computations lammps thermal gpumd Updated Jul 2, 2022 Python
zhyan0603 / GPUMDkit Star 7 Code Issues Pull requests A Toolkit for GPUMD&NEP gpumd neuroevolution-potential Updated Oct 14, 2024 Shell
huy310304 / GPUMD-UVA Star 5 Code Issues Pull requests 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 Updated Sep 29, 2024 Python
re-breath / NebulaFlow Star 3 Code Issues Pull requests Command-line tool that assists molecular dynamics (MD) first-principles (DFT) calculations. dft md nep gpumd Updated Oct 10, 2024 Shell