Efficient and universal characterization of atomic structures through a topological graph order parameter

• Published in: npj computational materials Vol. 8; no. 1; pp. 1 - 12
• Main Authors: Chapman, James, Goldman, Nir, Wood, Brandon C.
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group 11.03.2022; Nature Portfolio
• Subjects: Algorithms; Aluminum; Configurations; Crystal defects; Fine structure; Fullerenes; Grain boundaries; High temperature; Lattices; Liquid lithium; Lithium; Molecular dynamics; Nanoparticles; Nanotubes; Niobium oxides; Order parameters; Point defects; Structural analysis; Topology; Ultrastructure
• ISSN: 2057-3960; 2057-3960
• DOI: 10.1038/s41524-022-00717-7

Abstract A graph-based order parameter, based on the topology of the graph itself, is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system and is transferable to all structural geometries. Four sets of data are used to validate both the generalizability and accuracy of the algorithm: (1) liquid lithium configurations spanning up to 300 GPa, (2) condensed phases of carbon along with nanotubes and buckyballs at ambient and high temperature, (3) a diverse set of aluminum configurations including surfaces, compressed and expanded lattices, point defects, grain boundaries, liquids, nanoparticles, all at nonzero temperatures, and (4) eleven niobium oxide crystal phases generated with ab initio molecular dynamics. We compare our proposed method to existing, state-of-the-art methods for the cases of aluminum and niobium oxide. Our order parameter uniquely classifies every configuration and outperforms all studied existing methods, opening the door for its use in a multitude of complex application spaces that can require fine structure-level characterization of atomistic graphs.