The Organic Materials Database - OMDB: a novel framework for functional materials prediction

We present the organic materials database - OMDB, a freely accessible electronic and magnetic structure database for previously synthesized 3-dimensional organic crystals, available at https://omdb.diracmaterials.org [1]. We discuss the implementation and application of materials informatics tools towards the prediction of novel functional organic materials, with a particular focus on organic Dirac materials [2]. Here we explore mechanisms of protection and formation of Dirac nodes and semimetallicity together with aspects of stability of organic compounds [3, 4]. We finnish by outlining applications of organic Dirac materials, e.g., towards dark matter detection [5], as well as by showing other examples beyond Dirac matter where the OMDB was applied recently.

work done in collaboration with B. Olsthoorn, R. Díaz Pérez, A. Bouhon, B. Wieder, J. Hellsvik, B. Commeau, G. W. Fernando, A. Ferella, J. Conrad, S.S. Borysov, A.V. Balatsky

[1] S. S. Borysov, R. M. Geilhufe, & A. V. Balatsky, PloS one 12.2 (2017): e0171501.
[2] S. S. Borysov, et al., Npj Computational Materials 4.1 (2018): 46.
[3] R. M. Geilhufe, et al., Scientific reports 7.1 (2017): 7298.
[4] R. M. Geilhufe, B. Commeau, & G. W. Fernando, physica status solidi (RRL)–Rapid Research Letters (2018)
[5] R. M. Geilhufe, et al., arXiv:1806.06040 (2018).