Construction of crystal structure prototype database: methods and applications

TL;DR

This paper introduces a new method for assessing structural similarity in crystal structures, leading to the creation of a comprehensive database that aids materials discovery and structure prediction.

Contribution

It presents a robust similarity assessment method, defines crystal structure prototypes, and constructs a database useful for materials research and high-throughput calculations.

Findings

Developed a hierarchical clustering-based similarity assessment method.

Constructed the Crystal Structure Prototype Database (CSPD).

Demonstrated applications in structure prediction and prototype identification.

Abstract

Crystal structure prototype data have become a useful source of information for materials discovery in the fields of crystallography, chemistry, physics, and materials science. This work reports the development of a robust and efficient method for assessing the similarity of structures on the basis of their interatomic distances. Using this method, we proposed a simple and unambiguous definition of crystal structure prototype based on hierarchical clustering theory, and constructed the Crystal Structure Prototype Database (CSPD) by filtering the known crystallographic structures in a database. With similar method, a program Structure Prototype Analysis Package (SPAP) was developed to remove similar structures in CALYPSO prediction results and extract predicted low energy structures for a separate theoretical structure database. A series of statistics describing the distribution of crystal structure prototypes in the CSPD was compiled to provide an important insight for structure prediction and high-throughput calculations. Illustrative examples of the application of the proposed database are given, including the generation of initial structures for structure prediction and determination of the prototype structure in databases. These examples demonstrate the CSPD to be a generally applicable and useful tool for materials discovery.