Networks of materials: Construction and structural analysis

Modeling and analysis of the materials universe is an emerging area of research with many important applications in materials science. The main goal is to create a map of materials which allows not only to visualize and navigate the materials space, but also reveal complex relationships and connections among materials and potentially find clusters of materials with similar properties. In this paper, we consider the problem of mapping and exploring the materials universe using network science tools and concepts. The networks are based on the open-source materials data repository AFLOW.org where each material is represented as a node, and each pair of nodes is connected by a link if the respective materials exhibit a high level of similarity between their Density of States (DOS) functions. We discuss the importance of similarity measure selection, investigate basic structural properties of the resulting networks, and demonstrate advantages and limitations of the proposed approaches. Materials networks, similarity measures, DOS function, materials informatics, network analysis, clique.

Automated summary

Modeling and analysis of the materials universe is an emerging research area aimed at creating a map of materials using network science tools, revealing complex relationships among materials, and identifying clusters of materials with similar properties. The networks are based on the open-source materials data repository AFLOW.org, where each material is a node and connected by links if they exhibit high similarity in their Density of States (DOS) functions. Importance of similarity measure selection, basic structural properties of resulting networks, and advantages and limitations of the proposed approaches are discussed. Materials networks, similarity measures, DOS function, materials informatics, network analysis, clique are key components of this research.