Crystallography Open Database – an open-access collection of crystal structures
S. Gražulis, Daniel Chateigner, Robert T. Downs, Alex Yokochi, M. Quirós, Luca Lutterotti, E. Manakova, Justas Butkus, Peter Moeck, A. Le Bail
Abstract
The Crystallography Open Database (COD), which is a project that aims to gather all available inorganic, metal-organic and small organic molecule structural data in one database, is described. The database adopts an open-access model. The COD currently contains ∼80 000 entries in crystallographic information file format, with nearly full coverage of the International Union of Crystallography publications, and is growing in size and quality.
Topics & Concepts
DatabaseComputer scienceCrystallographyOpen sourceInformation retrievalChemistrySoftwareProgramming languageMachine Learning in Materials ScienceX-ray Diffraction in CrystallographyCatalysis and Oxidation Reactions