perturb

Description:
Generates perturbed structures.

Input Parameters

Usage:

NepTrain perturb <model_path> [options]

Options:

  • <model_path>
    The structure path or file for calculation (supports xyz and vasp formats).

  • -n, --num
    Number of perturbations for each structure. Default: 20.

  • -c, --cell
    Deformation ratio. Default: 0.03.

  • -d, --distance Minimum atom distance (Å). Default: 0.1.

  • -o, --out Output file path for perturbed structures. Default: ./perturb.xyz.

  • -a, --append Append to output file instead of overwriting. Default: False.

Output

All generated structures are written to the file specified by --out (default ./perturb.xyz). When --append is used, new structures are appended to the existing file instead of overwriting it.

Example

Generate 2000 perturbed configurations of a VASP structure file with a cell distortion of 0.03 and a minimum atomic distance of 0.1 Å:

NepTrain perturb ./structure/Cs16Ag8Bi8I48.vasp --num 2000 --cell 0.03 -d 0.1