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 Archive 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