PYLRO: A Python Calculator for Analyzing Long-Range Structural Order

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 thoroughly described and demonstrated using a simple toy model. Great care is considered in the detailing of the calculation logic, as is standard in the development of computational methods. 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. The relevant theoretical background and details regarding the state of the community consensus around the problems this novel method is attempting to solve are also provided within this dissertation. Finally, to streamline the ease of use of this program, various coding examples are provided throughout to demonstrate its use cases and functional syntax.