emmet.core.featurization.robocrys.condense.site

This module provides a class to extract geometry and neighbor information.

Todo:
  • distortion of geometry e.g. elongated along an axis

Functions

geometries_match

Determine whether two site geometries match.

nn_summaries_match

Determine whether two sets of nearest neighbors match.

nnn_summaries_match

Determine whether two sets of next nearest neighbors match.

Classes

SiteAnalyzer

Class to extract information on site geometry and bonding.

TYPE_CHECKING

bool(x) -> bool

connected_geometries

Built-in mutable sequence.