Accurate determination of crystal structures based on averaged local bond order parameters

TL;DR

This paper introduces a modified local bond order parameter method that averages over a particle's neighborhood, significantly enhancing the accuracy of crystal structure identification in molecular simulations.

Contribution

The authors propose an averaging modification to Steinhardt order parameters, improving structure discrimination in simulations.

Findings

Averaging over the first neighbor shell enhances structure recognition accuracy.

The method performs well in soft particle systems.

Improved differentiation between crystal structures.

Abstract

Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here we propose a modification of this method in which the complex bond order vectors are averaged over the first neighbor shell of a given particle and the particle itself. As demonstrated using soft particle systems, this averaging procedure considerably improves the accuracy with which different crystal structures can be distinguished.