Organic Materials Database: Electronic Structure Database with Focus on Data Mining

ORAL

Abstract

We present the Organic Materials Database (OMDB) hosting electronic band structure calculations for thousands of organic and organometallic materials. The electronic band structures are calculated using density functional theory for the crystal structures contained within the Crystallography Open Database. Although these materials were previously synthesized, little attention has been paid to their electronic properties. The OMDB database is freely accessible online at http://omdb.diracmaterials.org. The OMDB web interface allows for identifying materials with certain target band structure and density of states properties specified by the user. We illustrate the use of OMDB and how it can become an organic part of search and prediction of novel functional materials via data mining techniques.

*Swedish Research Council Grant No. 638-2013-9243, the Knut and Alice Wallenberg Foundation, and the European Research Council under the European Union’s Seventh Framework Program (FP/2207-2013)/ERC Grant Agreement No DM-321031

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Authors

  • Stanislav Borysov

    • Nordita, KTH Royal Institute of Technology and Stockholm University, Sweden
    • Nordita, Center for Quantum Materials, KTH Royal Institute of Technology and Stockholm University, Roslagstullsbacken 23, SE-106 91 Stockholm, Sweden

  • Matthias Geilhufe

    • Nordita, KTH Royal Institute of Technology and Stockholm University, Sweden
    • Nordita, Center for Quantum Materials, KTH Royal Institute of Technology and Stockholm University, Roslagstullsbacken 23, SE-106 91 Stockholm, Sweden

  • Alexander Balatsky

    • Nordita, KTH Royal Institute of Technology, Stockholm University and Los Alamos National Laboratory
    • Nordita, KTH Royal Institute of Technology and Stockholm University; Institute for Materials Science, Los Alamos National Laboratory, USA
    • Nordita, Center for Quantum Materials, KTH Royal Institute of Technology and Stockholm University, Stockholm, Sweden
    • Nordita, KTH Royal Institute of Technology and Stockholm University; Institute for Materials Science, Los Alamos National Laboratory
    • Los Alamos National Laboratory, NORDITA
    • Institute for Materials Science, Los Alamos National Laboratory, USA; Nordita, KTH Royal Institute of Technology and Stockholm University, Sweden
    • Nordita, Center for Quantum Materials, KTH Royal Institute of Technology and Stockholm University, Roslagstullsbacken 23, SE-106 91 Stockholm, Sweden
    • Nordita, Center for Quantum Materials, Stockholm University and KTH, Stockholm and Institute for Materials Science, LANL, Los Alamos, USA