Organic materials database: An open-access online database for data mining.
We present an organic materials database (OMDB) hosting thousands of Kohn-Sham electronic band structures, which is freely accessible online at http://omdb.diracmaterials.org. The OMDB focus lies on electronic structure, density of states and other properties for purely organic and organometallic compounds that are known to date. The electronic band structures are calculated using density functional theory for the crystal structures contained in the Crystallography Open Database. The OMDB web interface allows users to retrieve materials with specified target properties using non-trivial queries about their electronic structure. We illustrate the use of the OMDB and how it can become an organic part of search and prediction of novel functional materials via data mining techniques. As a specific example, we provide data mining results for metals and semiconductors, which are known to be rare in the class of organic materials.
Nordita, Center for Quantum Materials, KTH Royal Institute of Technology and Stockholm University, Roslagstullsbacken 23, SE-106 91 Stockholm, Sweden.
Stanislav S
http://orcid.org/0000-0003-2810-9203
SS
Borysov
Nordita, Center for Quantum Materials, KTH Royal Institute of Technology and Stockholm University, Roslagstullsbacken 23, SE-106 91 Stockholm, Sweden.
R Matthias
RM
Geilhufe
Nordita, Center for Quantum Materials, KTH Royal Institute of Technology and Stockholm University, Roslagstullsbacken 23, SE-106 91 Stockholm, Sweden.|ETH Institute for Theoretical Studies, ETH Zurich, 8092 Zurich, Switzerland.
Alexander V
AV
Balatsky
D057225:Data Mining; D062126:Databases, Chemical; D008670:Metals / Q000737:chemistry; D009942:Organometallic Compounds / Q000737:chemistry* / Q000145:classification; D012666:Semiconductors; D012984:Software
D008670:Metals; D009942:Organometallic Compounds