A Computer Program for Objective Point Symmetry Classifications of Pseudosymmetric Electron Diffraction Spot Patterns

TL;DR

This paper introduces a novel Python program that objectively classifies and quantifies point symmetry in electron diffraction patterns using information theory, enhancing crystallographic analysis accuracy.

Contribution

It is the first tool to incorporate objectivity into symmetry classifications of approximate zone axis patterns from crystals.

Findings

Analyzed a pseudo-hexagonal lattice diffraction pattern.

Compared traditional and information-theoretic symmetry metrics.

Demonstrated the program's effectiveness in classifying symmetry.

Abstract

A Python program for calculating the metrics necessary to perform information-theory based symmetry classifications and quantifications of transmission electron diffraction spot patterns is introduced. It is the first of its kind, in that it implements objectivity into crystallographic symmetry classifications and quantifications of approximate zone axis patterns from crystals. The equations by which the program operates as well as the required inputs are given. The results of the program's analysis of an experimental transmission electron diffraction spot pattern from a crystal with a pseudo-hexagonal lattice metric and a rectangular-centered Bravias lattice is used as an example. The program will eventually be appended to allow analysis of the other hierarchical translational pseudo-symmetry and Bravais lattice type combinations. Crystallographic Rsym values of traditional classifications into projected point symmetry groups are provided alongside information-theoretic results of the new program's analysis for comparison purposes.