Inorganic Crystal Structure Prototype Database based on Unsupervised Learning of Local Atomic Environments

TL;DR

This paper introduces a new inorganic crystal structure prototype database built using unsupervised learning of local atomic environments, enabling more efficient materials analysis and discovery.

Contribution

The authors developed an LAE-based clustering method and created the LAE-ICSPD database, along with a toolkit for structure prototype generation, advancing data-driven materials research.

Findings

Constructed LAE-ICSPD with 15,613 prototypes

Used hierarchical clustering based on advanced structure fingerprints

Provided a toolkit (SPGI) for structure prototype generation

Abstract

Recognition of structure prototypes from tremendous known inorganic crystal structures has been an important subject beneficial for material science research and new materials design. The existing databases of inorganic crystal structure prototypes were mostly constructed by classifying materials in terms of the crystallographic space group information. Herein, we employed a distinct strategy to construct the inorganic crystal structure prototype database, relying on the classification of materials in terms of local atomic environments (LAE) accompanied by unsupervised machine learning method. Specifically, we adopted a hierarchical clustering approach onto all experimentally known inorganic crystal structures data to identify structure prototypes. The criterion for hierarchical clustering is the LAE represented by the state-of-the-art structure fingerprints of the improved bond-orientational order parameters and the smooth overlap of atomic positions. This allows us to build up a LAE-based Inorganic Crystal Structure Prototype Database (LAE-ICSPD) containing 15,613 structure prototypes with defined stoichiometries. In addition, we have developed a Structure Prototype Generator Infrastructure (SPGI) package, which is a useful toolkit for structure prototype generation. Our developed SPGI toolkit and LAE-ICSPD are beneficial for investigating inorganic materials in a global way as well as accelerating materials discovery process in the data-driven mode.