Quickstart

This guide gets you from installation to first results.

1. Install

  • Python 3.10–3.12

  • Recommended: create a fresh environment

conda create -n nepkit python=3.10
conda activate nepkit
pip install NepTrainKit

Windows portable: download NepTrainKit.win32.zip from Releases and run the executable.

2. Launch

nepkit
# or
NepTrainKit

3. NEP Dataset Display

  • Import data via the top‑left Open button or drag‑and‑drop.

  • Supported imports:

    • train.xyz + corresponding *.out files

    • nep.txt (optional; uses NEP89 if absent) + train.xyz

    • DeepMD directory (auto‑detected)

  • Interact with plots, search by Config_type or formula, select, delete, and export:

    • Export menu → “Export Selected Structures” for chosen frames

    • Save button exports export_remove_model.xyz and export_good_model.xyz

4. Make Dataset

  • Drag structures (XYZ/POSCAR/CIF) into the window or use Open.

  • Build a pipeline with cards; use groups to branch/merge; add FPS filter if needed.

  • Export to make_dataset.xyz when done.

  • Save/Load card configurations as JSON to reuse pipelines.

5. Data Management

  • Organize datasets into Projects and Models (versions), with notes and tags.

  • Right‑click for New/Modify/Delete, Open Folder, and Tag management.

  • Press Ctrl+F for advanced search.

6. Settings

  • Choose plotting force mode (Raw vs Norm) and canvas engine (PyQtGraph vs Vispy).

  • NEP Backend: select CPU/GPU/Auto for NEP calculations; Auto tries GPU first and falls back to CPU

  • GPU Batch Size: adjust the number of frames per GPU slice to balance speed and memory

  • Enable Auto loading, adjust covalent radius threshold, sorting, and menu grouping.

  • Check app updates and NEP89 model, open help and feedback.

Note:

  • GPU backend requires a compatible NVIDIA driver and CUDA 12.4 runtime. If you see “CUDA driver version is insufficient for CUDA runtime version”, switch NEP Backend to CPU in Settings.

7. Tips

  • Use Vispy for large scenes if your GPU supports OpenGL.

  • Toggle formula search to match by composition rather than tags.

  • Use the structure toolbar to export descriptors or mark non‑physical bonds.