The NOMAD Archive stores calculations performed with all the most important and widely used electronic-structure and force-field codes in a code-independent format.

Summary statistics of the Archive content (last update in Feb 2020):

Metric Value
Entries, i.e. code runs 10,760,042
Calculations, e.g. total energies 104,937,120
Geometries 103,699,306
Bulk Crystals 71,142,593
Surfaces 1,088,249
Molecules/Clusters 29,233,555
DOS 3,538,952
Band Structures 338,551
Phonon Calculations 495
Overall parsed quantities 7,042,437,767

Furthermore:

  • 5,387 Uploads with 49TB of raw data
  • 18TB of archive data
  • Data classified using 168 public metadata of the NOMAD Meta Info and 2,360 code-specific metadata

For more and interactive statistics, use the metadata view of the NOMAD Repository and Archvi search.

90% of VASP calculations are provided by AFLOWlib (S. Curtarolo), OQMD (C. Wolverton) and Materials Project (K. Persson).

You can further explore the statistics in the below dynamic histograms. To change the displayed quantity, select from the "Quantities" drop-down. To filter the data, click histogram bars for different filter combinations. To reset filters, click "Reset Filters".

The archive data is represented in a code-independent, structured form. The archive structure and all quantities are described via the NOMAD Metainfo. The NOMAD Metainfo defines a conceptual model to store the values connected to atomistic or ab initio calculations. A clear and usable metadata definition is a prerequisites to preparing the data for analysis that everybody can contribute to.

In collaboration with the Berlin Big Data Center (BBDC), we use the Apache Flink infrastructure to support and go beyond the standard MapReduce model to enable rapid and complex queries.

Contact concerning general aspects of the CoE: Jessica Pietsch

Contact concerning the NOMAD Archive: Markus Scheidgen, Luca Ghiringhelli