Contact Map based Crystal Structure Prediction using Global Optimization

TL;DR

This paper introduces CMCrystal, a global optimization algorithm that uses atomic contact maps to improve crystal structure prediction, demonstrating potential but also highlighting the need for additional constraints.

Contribution

The paper presents a novel approach leveraging atomic contact maps for crystal structure prediction, inspired by protein structure methods, and evaluates its effectiveness across multiple algorithms.

Findings

Atomic contact maps can aid in crystal structure reconstruction.

Success varies depending on the material and constraints used.

Additional constraints are necessary for accurate predictions in some cases.

Abstract

Crystal structure prediction is now playing an increasingly important role in discovery of new materials. Global optimization methods such as genetic algorithms (GA) and particle swarm optimization (PSO) have been combined with first principle free energy calculations to predict crystal structures given composition or only a chemical system. While these approaches can exploit certain crystal patterns such as symmetry and periodicity in their search process, they usually do not exploit the large amount of implicit rules and constraints of atom configurations embodied in the large number of known crystal structures. They currently can only handle crystal structure prediction of relatively small systems. Inspired by the knowledge-rich protein structure prediction approach, herein we explore whether known geometric constraints such as the atomic contact map of a target crystal material can help predict its structure given its space group information. We propose a global optimization based algorithm, CMCrystal, for crystal structure reconstruction based on atomic contact maps. Based on extensive experiments using six global optimization algorithms, we show that it is viable to reconstruct the crystal structure given the atomic contact map for some crystal materials but more constraints are needed for other target materials to achieve successful reconstruction. This implies that atomic interaction information learned from existing materials can be used to improve crystal structure prediction.