Examples#

The gallery of examples below cover different ways in which pyscal can be used.

Getting started with pyscal

Learn the very basis, including the concepts of System and Atoms.

Creating structures

Create common atomic structures like bcc, fcc; and custom ones. Save and read from files.

More atom manipulation

Work in progress

Creating defects

Create Grain boundaries and view them.

Finding neighbors

Methods such as cutoff and its variations, and voronoi for finding neighbors.

Calculating Steinhardt parameters

Combine neighbor calculation with Steinhardt parameters. The original function for which pyscal was developed for.

Disorder parameter

Identify disorder in crystals using Steinhardt parameters.

Angular parameters

Parameters to quantify the angle around an atom, useful for detecting diamond structures.

Distinguishing solid and liquid

Steinhardt parameter based methods to distinguish solid atoms in liquid. Clustering methods to cluster atoms based on any property.

Voronoi tessellation

Voronoi tessellation to calculate structural vector and Voronoi volume.

Chi params

Angle-based Chi params for structural identification.

Centrosymmetry parameter

Useful parameters for finding breaks in the ordered crystal.

Chemical short range order

Calculate multi-component chemical short range order in alloys.

Common neighbor analysis

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