Settings

Personalize behavior and performance trade‑offs. Changes take effect immediately and persist to your user config.

Personalization

  • Force data format: Choose how forces are plotted

    • Raw: Use 3N vector format grouped by atoms

    • Norm: Use per‑structure |F| (faster plotting and simpler visuals)

  • Canvas Engine: Choose rendering backend

    • PyQtGraph (CPU): Default, broad compatibility

    • Vispy (GPU): Uses OpenGL, faster for large scenes (requires working GPU/driver)

  • Auto loading: On startup, if ./train.xyz and ./nep.txt exist, auto‑load the dataset

  • Covalent radius coefficient: Threshold for “non‑physical bond” detection in structure view

  • Sort atoms: Normalize atom ordering when processing structures in Make Dataset

  • Use card group menu: Group console cards by category in the add‑card menu

About

  • About NEP89: Check and download the official NEP89 model

  • Help: Open documentation site

  • Submit Feedback: Open issue/feedback page

  • About/Check for Updates: Check NepTrainKit updates and display version info

Notes

  • Switching Canvas to Vispy requires a functional OpenGL environment.

  • “Norm” force mode reduces data size for plotting and improves responsiveness.

  • Auto loading aims to streamline repetitive workflows when working in a project directory.