Online search tool for graphical patterns in electronic band structures

Many functional materials can be characterized by a specific pattern in their electronic band structure, for example, Dirac materials, characterized by a linear crossing of bands; topological insulators, characterized by a “Mexican hat” pattern or an effectively free electron gas, characterized by a parabolic dispersion. To find material realizations of these features, manual inspection of electronic band structures represents a relatively easy task for a small number of materials. However, the growing amount of data contained within modern electronic band structure databases makes this approach impracticable. To address this problem, we present an automatic graphical pattern search tool implemented for the electronic band structures contained within the Organic Materials Database. The tool is capable of finding user-specified graphical patterns in the collection of thousands of band structures from high-throughput calculations in the online regime. Using this tool, it only takes a few seconds to find an arbitrary graphical pattern within the ten electronic bands near the Fermi level for 26,739 organic crystals. The source code of the developed tool is freely available and can be adapted to any other electronic band structure database. New materials: online searching An online search tool is developed to look for candidate materials by exploring chosen graphical patterns in their electronic band structure from a database. A team led by Alexander V. Balatsky from Nordita, KTH Royal Institute of Technology and Stockholm University present an online search tool to find certain graphical patterns in the electronic band structure data contained within the Organic Materials Database. The tool is capable of finding an arbitrary graphical pattern within the ten electronic bands near the Fermi level in the collection of thousands of band structures in the database within a few seconds. The graphical patterns can be features of Dirac materials, topological insulators, free electron gas, etc. This tool allows for an automatic online analysis for a large collection of band structures where manual inspection is impractical.