pengwann.geometry.identify_interatomic_interactions

geometry.identify_interatomic_interactions(geometry, radial_cutoffs)

Identify interatomic interactions according to a set of radial distance cutoffs.

Parameters:

geometryGeometry

The structure in which to identify interatomic interactions.

radial_cutoffsdict of {2-length tuple of strfloat} pairs

A dictionary defining radial cutoffs for pairs of atomic species.

Returns:

interactionsAtomicInteractionContainer

The interactions identified according to the radial_cutoffs.

See also

Geometry.from_xyz

pengwann.descriptors.DescriptorCalculator.assign_descriptors

Compute bonding descriptors for a set of interatomic interactions.

Examples

>>> cutoffs = {("Sr", "O"): 2.8,
...            ("V", "O"): 2.0}
>>> interactions = identify_interatomic_interactions(geometry, cutoffs)