Our community is producing materials data by cpu-intensive calculations since many years. The results are stored on PCs, workstations, or local computers. Most of these data are not used or often even thrown away, though the information content is significant. We may change our scientific culture, and there are many reasons for doing so:

  • Open access of data implies that data can be used by anyone, not just by the experts who develop or run advanced codes. If data were openly available, many more people would work with the data, e.g. computer scientists, applied mathematicians, analytic condensed matter scientists, and more. We will be surprised what people will do with data, probably using tools that the present computational materials community does not even know.
  • Many systems are being calculated again and again. For example, one material may have been investigated in a certain context, but may be also useful for another application. Thus, if all the data were available, much of the same work could be avoided.
  • Finally, since most of our computations are paid by taxpayer's money it should be a duty to publish all the results.

Bringing the data from different groups together, we all will profit. Most important, it will lead to novel insights. Our work will be cited even more, since it may turn out useful in a different context. And it will enable big-data analytics that are currently implemented in the NOMAD Laboratory. The NOMAD Repository stands for open access of scientific materials data.

The survey regarding sharing of computational data sent out to the Psi-k community can be found here.

In case you have questions, please don't hesitate to contact us.


Repository News

Materials Project raw data (input and output files) directly accessible via the MP webpage by a link to NOMAD ...more  

Currently, the NOMAD Repository contains 50,236,539 open access total-energy calculations.

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February 2-3, 2021


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NOMAD Laboratory
Pillar A of the association FAIR DI e.V. (www.fair-di.eu)

c/o IRIS Adlershof
Humboldt-Universität zu Berlin
Zum Großen Windkanal 2
12489 Berlin, Germany





New codes supported: BigDFT, CP2K, CPMD, DMol3, Elk, FLEUR, GPAW, MOLCAS, NWChem, octopus, ONETEP, ORCA, SIESTA, and TURBOMOLE

Upload from MedeA possible ... more