Get shape from angles#

Determining unit cell shape from crystallographic angles.

The function molsysmt.pbc.get_shape_from_angles() classifies the geometric unit cell shape (e.g. cubic, truncated octahedral, rhombic dodecahedral) from its angles \((\alpha, \beta, \gamma)\).

Added in version 1.0.0.

API documentation

Follow this link for a detailed description of the input arguments, raised errors, and returned objects of this function: molsysmt.pbc.get_shape_from_angles().

Basic usage#

Let’s identify the unit cell shape from sets of crystallographic angles:

import molsysmt as msm
import pyunitwizard as puw

angles_cub = puw.quantity([[90.0, 90.0, 90.0]], 'degrees')
shape_cub = msm.pbc.get_shape_from_angles(angles_cub)
print('Shape from orthogonal angles:', shape_cub)

Shape from orthogonal angles: cubic

Identifying non-cubic box shapes#

Non-orthogonal angles corresponding to standard space-filling shapes are automatically classified:

angles_oct = puw.quantity([[70.528779, 109.471221, 70.528779]], 'degrees')
shape_oct = msm.pbc.get_shape_from_angles(angles_oct)
print('Shape from truncated octahedral angles:', shape_oct)

Shape from truncated octahedral angles: truncated octahedral