CHAMPION: Chalmers Hierarchical Atomic, Molecular, Polymeric & Ionic Analysis Toolkit

TL;DR

CHAMPION is a software tool that detects and analyzes time-dependent atomic bonds and local topologies in condensed matter and liquids, enabling dynamic structural and physicochemical insights.

Contribution

It introduces a novel method for bond detection based on atomic motion over time, surpassing static distance-based approaches.

Findings

Detects bonds only if atoms move together over time

Allows analysis of dynamic local structures and topologies

Applicable to electrolytes and liquids for structural insights

Abstract

We present CHAMPION: a software developed to automatically detect time-dependent bonds between atoms based on their dynamics, classify the local graph topology around them, and analyze the physicochemical properties of these topologies by statistical physics. In stark contrast to methodologies where bonds are detected based on static conditions such as cut-off distances, CHAMPION considers pairs of atoms to be bound only if they move together and act as a bound pair over time. Furthermore, the time-dependent global bond graph is possible to split into dynamically shifting connected components or subgraphs around a certain chemical motif and thereby allow the physicochemical properties of each such topology to be analyzed by statistical physics. Applicable to condensed matter and liquids in general, and electrolytes in particular, this allows both quantitative and qualitative descriptions of local structure, as well as dynamical processes such as speciation and diffusion. We present here a detailed overview of CHAMPION, including its underlying methodology, implementation and capabilities.