matlantis_features.utils.atoms_util.check_linearity(atoms: Atoms, eigen_tolerance: float = 0.0001) → MoleculeLinearity#

Check the linearity of molecule. The linearity can be linear, nonlinear and monatomic.

Parameters

  • atoms (Atoms) – The input structure.

  • eigen_tolerance (float, optional) – Tolerance of eigen value of inertia tensor when
    counting the number of zero elements. Defaults to 0.0001.

Returns

The linearity of the molecule.

Return type

MoleculeLinearity