The Organic Materials Database as a platform for AI-based modeling of hidden and entangled quantum order

SNIC 2020/1-52


SNIC Large Compute

Principal Investigator:

Alexander Balatsky



Start Date:


End Date:


Primary Classification:

10304: Condensed Matter Physics

Secondary Classification:

10202: Information Systems (Social aspects to be 50804)



We are in the process of scaling up the organic materials database OMDB that was released in January 2016. The OMDB hosts interactive electronic, magnetic,and crystal structure data of≈35,000 organic molecular crystals and metal organic frameworks. Our web interface can be found at[5]. The contained data has been calculated by us in the framework of the density functional theory using VASP and RSPt. The web interface of the OMDB contains non-trivial search tools for the identification of novel functional materials such as band structure pattern matching [6] and density of states similarity search [7]. We are currently implementing state-of-the-art machine learning tools [8] which open the path towards significantly accelerating novel materials discovery. During the upcoming year we apply to use a SNIC large compute and storage allocation to develop our project as follows: i) extension and improvement of electronic structure data; ii) magnetic order and neutron scattering cross-sections in metal organic frameworks; iii) AI based materials design; iv) hidden order in strongly correlated organic molecular crystals.