Computational materials science develops and uses highly sophisticated computer programs to investigate, characterize, and predict materials at the atomic level.
It thus provides insight into materials properties and functions and the design and development of new materials that meet specific requirements. Providing a forefront infrastructure for computed materials data, that enables the exploitation of this significant raw material, is the aim of the Novel Materials Discovery (NOMAD) project.
The NOMAD Repository accepts, more precisely requests, input and output files of all important codes. The NOMAD Repository keeps data for at least 10 years. Open access can be delayed by up to three years. DOIs are provided on request to make the data citable. See also https://youtu.be/UcnHGokl2Nc .
The NOMAD Repository is the world’s largest collection of computational materials science data, hosting raw data contributed by the community of electronic-structure theory. The NOMAD Repository is not restricted to a single code or a closed group of researchers. Already now, more than 30 of the dominant ab initio codes are supported, and more codes will be added on demand, in collaboration with the corresponding code developers. In the repository, the full input and output files of calculations are stored. It also contains the data of the most important computational materials databases worldwide.