Materials Science

Metadata Standards

CIF - Crystallographic Information Framework

An extensible standard file format and set of protocols for the exchange of crystallographic and related structured data.

CSMD-CCLRC Core Scientific Metadata Model

A study-data oriented model that captures high-level information about scientific studies and the data that they produce, primarily tailored for the physical sciences.

NeXus

NeXus is an international standard for the storage and exchange of neutron, x-ray, and muon experiment data.

Tools

CIF2Cell

A tool to generate the geometrical setup for various electronic structure codes from a CIF file.

ICATLite

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.

IUCr checkCIF

A tool used to check the integrity and cosistency of crystal structure encodings in CIF format.

Software for CIF

The International Union of Crystallography's list of programs and libraries available for use with CIF files.

Use Cases

American Mineralogist Crystal Structure Database

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.

Cambridge Structural Database

A repository of small molecule crystal structures, many with accompanying CIF files.

Crystallography Open Database

An open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, many of which are in CIF form.