Predicting Patchy Particle Crystals: Variable Box Shape Simulations and Evolutionary Algorithms

TL;DR

This paper compares Monte Carlo simulations and evolutionary algorithms for predicting crystal structures of patchy particles, demonstrating both methods' effectiveness and consistency in identifying crystalline phases.

Contribution

It introduces and compares two distinct computational approaches for crystal structure prediction in patchy particle systems, highlighting their equivalence in success.

Findings

Both methods successfully predict crystal structures.

The results from the two algorithms are consistent.

The approaches are equally effective in identifying crystalline phases.

Abstract

We consider several patchy particle models that have been proposed in literature and we investigate their candidate crystal structures in a systematic way. We compare two different algorithms for predicting crystal structures: (i) an approach based on Monte Carlo simulations in the isobaric-isothermal ensemble and (ii) an optimization technique based on ideas of evolutionary algorithms. We show that the two methods are equally successful and provide consistent results on crystalline phases of patchy particle systems.