Entropy based fingerprint for local crystalline order

TL;DR

This paper presents a novel entropy-based atomic fingerprint that effectively differentiates liquid-like and solid-like environments and can distinguish various crystal structures when combined with local enthalpy.

Contribution

A new entropy-based fingerprint for atomic environments that improves discrimination between liquid and solid states and different crystal structures.

Findings

Successfully distinguishes liquid-like and solid-like environments.

Capable of discriminating between different crystal structures.

Enhanced resolution when combined with local enthalpy.

Abstract

We introduce a new fingerprint that allows distinguishing between liquid-like and solid-like atomic environments. This fingerprint is based on an approximate expression for the entropy projected on individual atoms. When combined with a local enthalpy, this fingerprint acquires an even finer resolution and it is capable of discriminating between different crystal structures.