PyLRO: A Python Calculator for Analyzing Long Range Structural Order

TL;DR

PyLRO is an open-source Python tool that detects, quantifies, and visualizes long-range order in periodic and amorphous structures, aiding materials research.

Contribution

It introduces a novel Python-based calculator for analyzing and visualizing long-range structural order in complex materials.

Findings

Effective analysis of metastable AlPO4 structures

Visualization of structural order on a Miller sphere

High-throughput study of pressure-induced amorphization

Abstract

We present PyLRO, an open-source Python calculator designed to detect, quantify, and display long-range order in periodic structures. The program's design methodology, workflow, and approach to order quantification are described and demonstrated using a simple toy model. Additionally, we apply PyLRO to a series of metastable AlPO4 structural intermediates from a prior high-pressure study, demonstrating how to compute and visualize structural order in all directions on a Miller sphere. We further highlight the program's capabilities through a high-throughput analysis of structural patterns in the pressure-induced amorphization of AlPO4, revealing atomistic insights within specific energy regions of massive amorphous structures. These results suggest that PyLRO can be a valuable tool for investigating crystal-amorphous transition in materials research.