brucefan1983 / GPUMD Star 425 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 Aug 7, 2024 Cuda
brucefan1983 / NEP_CPU Star 45 Code Issues Pull requests CPU version of NEP neuroevolution nep gpumd pynep neuroevolution-potential machine-learned-potential calorine Updated Aug 7, 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
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 Aug 5, 2024 Python
zhyan0603 / GPUMDkit Star 4 Code Issues Pull requests A Toolkit for GPUMD&NEP gpumd neuroevolution-potential Updated Aug 7, 2024 Shell
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 Jul 9, 2024 Python