gpumd

Graphics Processing Units Molecular Dynamics

A Toolkit for GPUMD&NEP

CPU version of NEP (part of GPUMD)

GPUMD and LAMMPS helper functions for thermal computations

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

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

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

第一性原理计算中文教程与脚本：VASP / Gaussian / CP2K / OpenMX 从入门到进阶，含示例输入、前后处理脚本与 GitHub 资源精选 | DFT tutorials & scripts for VASP, Gaussian, CP2K, OpenMX

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