Networks of materials: Construction and structural analysis

Alexander Veremyev, Laalitha Liyanage, Marco Fornari, Vladimir Boginski, Stefano Curtarolo, Sergiy Butenko, Marco Buongiorno Nardelli

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

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.

Original languageEnglish
Article numbere17051
JournalAIChE Journal
Volume67
Issue number3
DOIs
StatePublished - Mar 2021

Keywords

  • DOS function
  • clique
  • materials informatics
  • materials networks
  • network analysis
  • similarity measures

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