NOMAD Laboratory

NOMAD Metainfo

The NOMAD Metainfo stores descriptive and structured information about materials-science data contained in the NOMAD Archive

The NOMAD Metainfo can be understood as the schema of the NOMAD Archive. The NOMAD Archive data is structured to be independent of the electronic-structure theory code or molecular-simulation, (or beyond). The NOMAD Metainfo can be browsed as part of the NOMAD Repository and Archive web application.

Typically, (meta-)data definitions are generated only for a predesigned and specific scientific field, application, or code. In contrast, the NOMAD Metainfo considers all pertinent information in the input and output files of the supported electronic-structure theory, quantum-chemistry, and molecular-dynamics (force-field) codes. This ensures complete coverage of all material and molecule properties, even though some properties might not be as important as others, or are missing in some input/output files of electronic-structure programs.

The NOMAD Metainfo started within the NOMAD Laboratory. It was discussed at the CECAM workshop Towards a Common Format for Computational Materials Science Data and is open to external contributions and extensions. More information can be found in Towards a Common Format for Computational Materials Science Data (Psi-K 2016 Highlight).