TL;DR
This paper introduces an online graphical pattern search tool for electronic band structures in the OMDB, enabling rapid identification of specific patterns like Dirac points or topological features across thousands of materials.
Contribution
The authors developed a freely available online tool that automates pattern searches in electronic band structures, scalable to large datasets and transferable to other databases.
Findings
Searches take only a few seconds for thousands of structures.
The tool successfully identifies patterns like Dirac points and topological features.
Source code is openly available for community use.
Abstract
We present an online graphical pattern search tool for electronic band structure data contained within the Organic Materials Database (OMDB) available at https://omdb.diracmaterials.org/search/pattern. The tool is capable of finding user-specified graphical patterns in the collection of thousands of band structures from high-throughput ab initio 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 tool can be used to find realizations of functional materials characterized by a specific pattern in their electronic 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.…
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