The NOMAD Metainfo stores descriptive and structured information about materials-science
data contained in the NOMAD Archive. The Metainfo can be understood as the schema of
the 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 <https://repository.nomad-coe.eu/app/gui/metainfo>`_.
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 a 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.
.. image:: assets/metainfo_example.png
NOMAD Metainfo is kept independent of the actual storage format and is not bound to any
specific storage method. In our practical implementation, we use a binary form of JSON,
called `msgpack <https://msgpack.org/>`_ on our servers and provide Archive data as JSON via
our API. For NOMAD end-users the internal storage format is of little relevance, because
the archive data is solely served by NOMAD's API.
The NOMAD Metainfo started within the `NOMAD Laboratory <https://nomad-lab.eu>`_. It was discussed at the
`CECAM workshop Towards a Common Format for Computational Materials Science Data <https://th.fhi-berlin.mpg.de/meetings/FCMSD2016/>`_
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) <http://th.fhi-berlin.mpg.de/site/uploads/Publications/Psik_Highlight_131-2016.pdf>`_ provides a description on how to establish code-independent formats in detail and presents the challenges and practical strategies for achieving a common format for the representation of computational material-science data.
- `The Novel Materials Discovery Laboratory - Data formats and compression, D1.1 <https://www.nomad-coe.eu/uploads/outreach/Public%20Deliverables/NOMAD%20D1.1%20public%20KO20June2016.pdf>`_ outlines possible data formats, concepts, and compression techniques used to build a homogeneous (code-independent) data archive, called the NOMA
Metainfo Python Interface
-------------------------
.. automodule:: nomad.metainfo
...
...
@@ -34,6 +69,9 @@ Python modules:
from nomad.datamodel.metainfo.public import section_run
my_run = section_run()
Many more examples about how to read the NOMAD Metainfo programmatically can be found
To contribute your data to the repository, please, login to our `upload page <../uploads>`_ (you need to register first, if you do not have a NOMAD account yet).
