get_shape_volume

mbgdml.structure_gen.utils.get_shape_volume(shape, length_scale)

Calculate the volume of the system in m3.

Parameters:

• shape (str) – Desired packmol shape. Supported options: sphere, box.

• length_scale (float) –

  Relevant length scale in Angstroms for the packmol shape.

  • sphere: diameter;

  • box: side length.