Descriptors#

pyscal can calculate the following descriptors:

Isolating local environment: Various approaches including fixed cutoff, adaptive cutoff, SANN, and Voronoi

Method

Example

Bond-orientational order parameters: For structure identification

Method

Example

Disorder parameters: identify regions of disorder in crystalline materials

Method

Example

Angular parameters: parameters to quantify the angle around an atom, useful for detecting diamond structures.

Method

Example

Solid identification: distinguish solid atoms in liquid. Clustering methods to cluster atoms based on any property.

Method

Example

Voronoi tessellation: to calculate structural vector and Voronoi volume.

Method

Example

Chi parameters: angle-based params for structural identification.

Method

Example

Centrosymmetry parameter: for finding breaks in the ordered crystal.

Method

Example

Chemical short range order: multi-component chemical short range order in alloys.

Example

Common neighbor analysis: CNA, adaptive CNA to identify bcc, fcc, and hcp. Extension of CNA to identify various flavors of diamond lattice.

Example

Entropy parameter: for distinguishing crystal structures.

Method

Example