2017/02/09 by Stanislav S. Borysov, R. Matthias Geilhufe, Alexander V. Balatsky · 1 citation
Materials Science · Computer Science · Engineering · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Surface Chemistry and Catalysis
paper · pdf · doi:10.1371/journal.pone.0171501
openalex publication_date 2017/02/09 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01
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.