Crystallography software and databases

Many programs for solving, refining and studying small-molecule crystal structures exist. Here are some of the ones that are frequently used in our research and teaching activities. For those that are not free for academic use, please contact the diffraction lab for licensing information.

SHELX - used for solving and refining crystal structures

OLEX2 - a graphical interface for the SHELX software that also contains its own solution and refinement algorithms

APEX5 - this is the software suite used for data collection and reduction on two of our three single-crystal diffractometers. The older instrument is still running APEX3.

PLATON - a collection of handy tools for checking all aspects of your crystal structure

DIAMOND - produces customizable structure images for publications and presentations, and also a great tool for understanding hkl planes

FinalCIF - a handy program for finalizing CIFs before publications with the correct meta data and for producing structure reports 

StructureFinder - build searchable databases of all your crystal structures

CCDC - software for visualizing crystal structures (Mercury), and the home of the Cambridge Structural Database, which contains more than one million unique crystal structures of organic and organometallic molecules

COD - the Crystallography Open Database is a collection of organic and inorganic structures

ICSD - the Inorganic Crystal Structure Database contains purely inorganic structures and is licensed through the UVA library

PDF5+ - this database of powder diffraction data is available on one data-processing in the diffraction lab.