📚 GPUMDkit Tutorials
Welcome to GPUMDkit, a command-line toolkit for GPUMD and NEP.
What it does
GPUMDkit helps you perform common tasks in computational materials science without writing custom scripts. It supports format conversion, structure analysis, property calculation, visualization, and batch workflows — all from one command-line tool.
Common Tasks
Choose a tutorial by task. Start with Quick Start for installation, the first checks, and a small conversion exercise.
| I want to... | Tutorial |
|---|---|
| Install GPUMDkit and run my first command | Quick Start |
| Browse and manage files on a remote host through a browser | Remote Web Console |
| Use the GPUMDkit Agent Skill | GPUMDkit Agent Skill |
| Convert VASP, LAMMPS, CP2K, or CIF files to extxyz | Format Conversion |
| Check structure distances, filter datasets, or find outliers | Analyzer Scripts |
| Calculate MSD, ionic conductivity, XRD, or descriptors | Calculator Scripts |
| Analyze polar materials, ferroelectrics, or ABO3 systems | Polar Material Analysis |
| Plot NEP training results or thermodynamic data | Plot Scripts |
| Prepare batch DFT or MD calculations | Workflow Scripts |
| Select representative structures from a dataset | Structure Sampling |
| Add my own shortcuts to GPUMDkit | Custom Commands |
| Follow an MD → FPS → DFT → NEP data-iteration cycle | Active Learning Workflow |
| Contribute code or documentation | Contributing to GPUMDkit |
Start here
If GPUMDkit is not installed yet, read Quick Start. If it is already installed, use the task navigation above to open the relevant tutorial.
Links
- GitHub: https://github.com/zhyan0603/GPUMDkit
- Documentation: https://gpumdkit.cn/