Data activities in crystallography

    
  • Databases
    • Primary Crystallographic Databases
    • Secondary Crystallographic Databases
    • Related Databases
  • Database services
  • Coordination of data activities
  • Data formats
  • Long-term preservation and access
  • Meeting reports
[Crystallography and Databases paper in data Science Journal]

Crystallography and Databases: a review article in Data Science Journal (2017)
[Databases special issue of Acta Cryst. Sections B and D]

Acta Crystallographica Sections B and D joint special issue on crystallographic databases (2002)


Databases

Primary crystallographic databases

These are the major public databases of crystal structure and related data. They are generally maintained by large organisations and are valuable resources for the benefit of science as a whole.  
[logo] BCS: Bilbao Crystallographic Server of crystallographic symmetry information
[BMCD logo] BMCD: Biological Macromolecule Crystallization Database
[COD logo] Crystallography Open Database: Open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers
[CCDC logo] CSD: Cambridge Structural Database of organic and metal-organic structures
[ICSD logo] ICSD: Inorganic Crystal Structure Database
[NDB logo] NDB: Nucleic Acid Database
[Pauling File logo] The Pauling File
[PDB logo] PDB: Protein Data Bank
[ICDD logo] PDF: Powder Diffraction File of the International Centre for Diffraction Data

Secondary crystallographic databases

These are academic or small-scale databases which are not maintained with the same level of longevity or security that is expected of the primary Databases.

General

Incommensurate structures

  • ICSDB Incommensurate structures Database [U. Bilbao]

Inorganic

  • AFLOW - standard library of crystallographic prototypes, providing a complete description of each structure, including formulas for primitive vectors, basis vectors, and AFLOW commands to generate standardized cells [Naval Research Laboratory]
  • Zeolites Database of Zeolite Structures and simulated powder patterns [International Zeolite Association Structure Commission]

Metal-organic frameworks

 Mineralogy and naturally occuring crystals

  • MinCryst Mineral phases - over 5000 entries for around 2500 unique mineral names [Institute of Experimental Mineralogy, Moscow]
  • American Mineralogist Crystal Structure Database [Mineralogical Society of America/Mineralogical Association of Canada]
  • Mineralogy Database Crystallography, X-Ray powder diffraction, chemical composition, physical and optical properties, Dana's New classification, Strunz classification, and alphabetical listings of over 4200 mineral species. [webmineral.com: David Barthelmy]
  • Athena Mineralogy [U. Geneva: Pierre Peroud]

Powder diffraction

  • PowBase Searchable free-access database of constant-wavelength powder diffraction patterns (about 200 entries) [U. Lemans: A. Le Bail]
  • SDPD-D Structure Determination from Powder Diffraction - Database of bibliography and methods [U. Lemans: A. Le Bail]

Surface structure

Related databases

These are links to other databases in other subject areas that are nevertheless of interest to crystallographers.

Biomolecular structural science

Materials science

  • MSIT Workplace Materials constitution, phase diagrams and thermodynamic data in materials chemistry [Materials Science International Team]

Physical and chemical data

Samples

  • MDPI Crystal samples registration, collection and exchange [Molecular Diversity Preservation International, Basel]

 

Database services

  • Chemical Database Service crystallographic databases for use (free of charge) by all UK academics [Daresbury Laboratory]
  • SRS Sequence Retrieval System: network browser for databanks in molecular biology [European Molecular Biology Laboratory]

 

Coordination of data activities


Data formats

  • CIF Crystallographic Information File [IUCr]
  • mmCIF Macromolecular Crystallographic Information File [IUCr]
  • PDB Original Protein Data Bank format for macromolecular structures [PDB]
  • CBF Crystallographic Binary File [IUCr]
  • NeXus A Common Data Format for Neutrons and X-rays
  • HDF Hierarchical Data Format [National Center for Supercomputing Applications, Illinois]

Long-term preservation and access


Historical resources

A number of resources previously listed here have moved or no longer exist. Information on any continuing implementations of these should be sent to webmaster@iucr.org