A well-established standard file structure for the archiving and distribution of crystallographic information, CIF is in regular use for reporting crystal structure determinations to Acta Crystallographica and other journals.
Sponsored by the International Union of Crystallography, the current standard dates from 1997. As of July 2011, a new version of the CIF standard is under consideration.
A study-data oriented model, primarily in support of the ICAT data managment infrastructure software. The CSMD is designed to support data collected within a large-scale facility’s scientific workflow; however the model is also designed to be generic across scientific disciplines.
Sponsored by the Science and Technologies Facilities Council, the latest full specification available is v 4.0, from 2013.
NeXus is an international standard for the storage and exchange of neutron, x-ray, and muon experiment data. The structure of NeXus files is extremely flexible, allowing the storage of both simple data sets, such as a single data array and its axes, and highly complex data and their associated metadata, such as measurements on a multi-component instrument or numerical simulations. NeXus is built on top of the container format HDF5, and adds domain-specific rules for organizing data within HDF5 files in addition to a dictionary of well-defined domain-specific field names.
OpenPMD provides naming and attribute conventions that allow the exchange of particle and mesh based data from scientific simulations and experiments. The primary goal is to define a minimal set/kernel of meta information that enables the sharing and exchange of data to achieve
OpenPMD suits any kind of hierarchical, self-describing data format, such as, but not limited to ADIOS1 (BP3), ADIOS2 (BP4), HDF5, JSON, and XML.
Protein Data Bank archive (PDB) is the single worldwide archival repository of information about the 3D structures of proteins, nucleic acids, and complex assemblies, managed by the Worldwide PDB (wwPDB). The PDB Exchange Dictionary (PDBx) is used by the wwPDB to define data content for deposition, annotation and archiving of PDB entries. PDBx incorporates the community standard metadata representation, the Macromolecular Crystallographic Information Framework (mmCIF), orginally developed under the auspices of the International Union of Crystallography (IUCr). PDBx has been extended by the wwPDB to include descriptions of other experimental methods that produce 3D macromolecular structure models such as Nuclear Magnetic Resonance Spectroscopy, 3D Electron Microscopy and Tomography.
A Dublin Core Metadata Application Profile created for the eBank UK project, which provides access to the detailed results of scientific experiments in crystallography.
A profile of the CSMD model for Australian crystallographic data.
A tool to generate the geometrical setup for various electronic structure codes from a CIF file.
A sister project of ICAT, consisting of a suite of CSMD-based software tools designed to support derived data management in the scientific research process.
A tool used to check the integrity and cosistency of crystal structure encodings in CIF format.
The International Union of Crystallography's list of programs and libraries available for use with CIF files.
A CIF crystal structure database that includes every structure published in the American Mineralogist, The Canadian Mineralogist, European Journal of Mineralogy and Physics and Chemistry of Minerals, as well as selected datasets from other journals.
A repository of small molecule crystal structures, many with accompanying CIF files.
An open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, many of which are in CIF form.
A desk study of CSMD implementation in two facilities: the UK National Crystallography Service and the ISIS Neutron Source.
An archive for crystal structures generated by the Southampton Chemical Crystallography Group and the EPSRC UK National Crystallography Service; its metadata conforms to the eBank UK Dublin Core Profile.
The ICAT website's list of the facilities and organisations usingthe CSMD-based ICAT software.
Protein Data Bank archive (PDB) is the single worldwide archival repository of information about the 3D structures of proteins, nucleic acids, and complex assemblies. The Worldwide PDB (wwPDB) organization manages the PDB archive and ensures that the PDB is freely and publicly available to the global community.