Launching the Theoretical Crystallography Open Database

As computational chemistry methods enjoy unprecedented growth, computer power increases and price/performance ratio drops, a large number of crystal structures can today be refined and their properties computed using modern theoretical approaches (DFT, post-HF, QM/MM, etc.). We thus increasingly feel that an open collection of theoretically computed chemical structures would be a valuable resource for the scientific community. To address this need, we have launched a Theoretical Crystallography Open Database (TCOD, [4]). The TCOD sets a goal to collect a comprehensive set of computed crystal structures that would be made available under an Open Data license and invites all scientists to deposit their published results or pre-publication data. Accompanied with a large set of experimental structures in the COD database [3], the TCOD opens immediate possibilities for experimental and theoretical data cross-validation. The property results can now be tested against the Material Properties Open Database [6, 1].