Theoretical Crystallography Open Database

The Theoretical Crystallography Open Database (TCOD, https://www.crystallography.net/tcod/) has been launched in order to collect the results of calculations performed by many groups using various modern theoretical approaches (DFT, post-HF, QM/MM, etc.), into an open-access resource. TCOD, based on the architecture of the Crystallography Open Database, has adopted the best practice of using the CIF format, defining data validation criteria for automated checks and devising approach-specific dictionaries to homogenize the data in the fields of theoretical crystallography. Furthermore, TCOD puts an emphasis on the provenance and reproducibility of the results by devising specific dictionary for the related metadata. We have employed the following TCOD CIF dictionaries to record provenance details:

• cif dft.dic
• cif tcod.dic