gpumd

Here are 9 public repositories matching this topic...

Graphics Processing Units Molecular Dynamics

A Toolkit for GPUMD&NEP

CPU version of NEP

GPUMD and LAMMPS helper functions for thermal computations

lammps thermal gpumd

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

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

dft md nep gpumd

Format-extensible magnetic-moment post-processing for spin molecular dynamics; first adapter supports Extended XYZ and GPUMD.

Independent open-source WebGL trajectory viewer for the GPUMD ecosystem

Wraps GPUMD simulation data as DLPack tensors for PySAGES/JAX integration

python cuda molecular-dynamics enhanced-sampling pybind11 jax gpumd dlpack pysages

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