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Unprecedented developments of electronic structure methods, the increase of
computer power and the decrease of the price/performance ratio brought about
the era of high-throughput crystal structure optimization and property
calculation. The Theoretical Crystallography Open
Database~(TCOD)~\cite{TCODWebPage2015} has been launched in order to collect
the results of calculations, performed by the plethora of theoretical
calculation groups, into an open-access resource. TCOD, together with the
large set of experimental structures in the Crystallography Open
Database~(COD)~\cite{Grazulis2012}, opens the possibility for
experimental-theoretical data cross-validation. To ensure the homogeneity of
calculation results, ontologies are offered in the form of Crystallographic
Information Framework~(CIF) format~\cite{Hall1991} dictionaries. Here we
present the structure of the TCOD, its CIF dictionaries, and discuss the
ongoing efforts for the integration of TCOD with the AiiDA
framework~\cite{AiiDAWebPage2015,Pizzi2015}.
