std_rattle

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std_rattle#

autoplex.data.common.utils.std_rattle(structure, n_structures=5, rattle_std=0.01, rattle_seed=42)[source]#

Take in a pymatgen Structure object and generates rattled structures.

Uses standard ASE rattle.

Parameters:

  • structure (Structure.) – Pymatgen structures object.

  • n_structures (int.) – Number of rattled structures to generate.

  • rattle_std (float.) – Rattle amplitude (standard deviation in normal distribution). Default=0.01.

  • rattle_seed (int.) – Seed for setting up NumPy random state from which random numbers are generated. Default= 42.

Returns:

Rattled structures.

Return type:

Response.output.

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