Citing COD

COD is an academic project, and its development has been published in a number of peer-reviewed papers. If you use COD, its search facilities, servers or data collections in your own research, please cite the following papers:

  • Merkys, A., Vaitkus, A., Grybauskas, A., Konovalovas, A., Quirós, M. & Gražulis, S. (2023). Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions. Journal of Cheminformatics, 15(25). doi: 10.1186/s13321-023-00692-1

  • Vaitkus, A., Merkys, A. & Gražulis, S. (2021). Validation of the Crystallography Open Database using the Crystallographic Information Framework. Journal of Applied Crystallography, 54(2), 661-672. doi: 10.1107/S1600576720016532 (BibTeX, plain text)

  • Quirós, M., Gražulis, S., Girdzijauskaitė, S., Merkys, A. & Vaitkus, A. (2018). Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database. Journal of Cheminformatics, 10(23). doi: 10.1186/s13321-018-0279-6 (BibTeX, plain text)

  • Merkys, A., Vaitkus, A., Butkus, J., Okulič-Kazarinas, M., Kairys, V. & Gražulis, S. (2016). COD::CIF::Parser: an error-correcting CIF parser for the Perl language. Journal of Applied Crystallography, 49. doi: 10.1107/S1600576715022396 (BibTeX, EndNote/Refer, plain text)

  • Gražulis, S., Merkys, A., Vaitkus, A. & Okulič-Kazarinas, M. (2015). Computing stoichiometric molecular composition from crystal structures. Journal of Applied Crystallography, 48, 85-91. doi: 10.1107/S1600576714025904 (BibTeX, EndNote/Refer, plain text)

  • Gražulis, S., Daškevič, A., Merkys, A., Chateigner, D., Lutterotti, L., Quirós, M., Serebryanaya, N. R., Moeck, P., Downs, R. T. & LeBail, A. (2012). Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration. Nucleic Acids Research, 40, D420-D427. doi: 10.1093/nar/gkr900 (BibTeX, EndNote/Refer, plain text)

  • Grazulis, S., Chateigner, D., Downs, R. T., Yokochi, A. T., Quiros, M., Lutterotti, L., Manakova, E., Butkus, J., Moeck, P. & Le Bail, A. (2009). Crystallography Open Database – an open-access collection of crystal structures. Journal of Applied Crystallography, 42, 726-729. doi: 10.1107/S0021889809016690 (BibTeX, EndNote/Refer, plain text)

  • Downs, R. T. & Hall-Wallace, M. (2003). The American Mineralogist Crystal Structure Database. American Mineralogist, 88, 247-250. (BibTeX, EndNote/Refer, plain text)

There is also a sister database, PCOD (Predicted COD), that hosts a large number of predicted crystal structures. If you use data from it, please cite the publication for the GRINSP program that was used to create the most of PCOD entries: