Websites & Software

Websites:

• Les 230 groupes d’espace
• Atlas of Prospective Zeolite Structures
• Armel Le Bail’s Crystallography site
• Professor Stuart Batten’s home page, concentrating on interpenetration.
• Sites on growing crystals maintained by Paul D. Boyle and Martin Lutz.
• Bilbao Crystallographic Servor
• Cambridge Structure Database, including its free software.
• CGD Network online forum “crystallizing the community”.
• Gerard Chevet’s Atlas des formes crystallographiques
• S. J. Heyes’ Structures of Simple Inorganic Solids
• Crystallographic Competence Center
• Geometry Online Learning Center page of links on pure and applied mathematics
• A Hypertext Book of Crystallographic Space Group Diagrams and Tables
• Inorganic Crystal Structure Database.
• International Center for Diffraction Data
• IUCr on CIF files
• IUCr Teaching Pamphlets
• Online IUCr Dictionary of Crystallography.
• Sites on crystallographic fonts maintained by the IUCR.
• Research Collaboratory for Research Bioinformatics > Protein Data Bank > Biological Macromolecular Resource.
• Reticular Chemistry Structure Resource.
• RSC-sponsored on-line community for crystal engineers.
• SIAM Special Interest Activity Group on Mathematical Aspects of Materials Science Facebook page.
• Structures with more than one atom per fundamental region (or unit cell).
• Twin detection with improved robustness
• Steffen Weber’s home page
• xForum on x-ray diffraction techniques.

Software:

• CCP14 (Collaborative Computational Project No. 14) in Powder and Small Molecule Single Crystal Diffraction.
• checkCIF, a service of the International Union of Crystallography; checkCIF reports on the consistency and integrity of crystal structure determinations reported in CIF format.
• Crystalmaker’s software for Crystal and Molecular Visualization & Diffraction.
• Crystal Impact‘s Crystal and Molecular Structure Visualization software.
• Crystallographic AlgoRithms And Tables (CARAT) enumerates crystallographic and Bieberbach groups
• Generation, Analysis and Visualization of Reticular Ornaments using GAVROG, including SYSTRE. Olaf Delgado-Friedrichs has a Crystals and Patterns blog on which he plans to muse about Gavrog and Systre.
• PLATON crystallographic tool.
• OlexSys maintains Olex2 for small-molecule structure analysis
• SHELX programs for the determination of small (SM) and macromolecular (MM) crystal structures by single crystal X-ray and neutron diffraction, and SHELLX-97 manual.
• SINCRIS software database.
• Toth Information Systems sells CRYSTMET, which “contains chemical, crystallographic and bibliographic data together with associated comments regarding experimental details for each study.”
• TOPOS program package for multipurpose crystallographic analysis
• Louis Farruglia’s WinGX Program System.

And for drawing pictures:

• Google’s Sketch Up.

See also:

• IUCr’s page of links to resources.
• University of Maryland X-Ray Crystallographic Center’s page of links.