A path-finding algorithm for computing minimal-weight-matching centrosymmetry parameter

TL;DR

This paper introduces an alternative path-finding algorithm using A* for computing the centrosymmetry parameter based on minimal-weight matching, addressing issues in existing methods.

Contribution

It proposes a novel A* based algorithm for minimal-weight matching in centrosymmetry parameter computation, improving upon previous approaches.

Findings

The A* algorithm effectively computes the minimal-weight matching for centrosymmetry.

The proposed method offers a potentially more efficient alternative to Edmonds' blossom algorithm.

Results suggest improved accuracy or speed in centrosymmetry parameter calculations.

Abstract

In 2020, Peter Larsen reported flaws in the methods for centrosymmetry parameter computation in the existing molecular dynamics and analysis packages. He proposed an intuitive an mathematically rigorous formulation for centrosymmetry parameter in terms of minimal-weight matching (MWM) on a fully-connected graph of atomic neighbors. He proposed using Edmonds' blossom algorithm for computing such a matching. In this paper, we investigate an alternative algorithm for MWM CSP computation using path finding approach and A* algorithm.