Pillar A: Computational Materials Science - NOMAD

Spokesperson: Claudia Draxl (Humboldt-Universität Berlin)
Deputy: Matthias Scheffler (Fritz Haber Institute of the Max Planck Society)

 

Computational materials science develops and uses highly sophisticied 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 explotation of this significant raw material, is the aim of Pillar A.

The Novel Materials Discovery (NOMAD) Laboratory is currently the main partner of this pillar. It contributes the NOMAD Repository (R), the NOMAD Archive (A), and the NOMAD Encyclopedia (E).

nomad_repo_net

The NOMAD Repository accepts, more precisely requests, input and output files of all important codes. It is the largest Repository of input and output files worldwide. The NOMAD Repository keeps data for at least 10 years. Open access can be delayed by up to three years. DOIs are provided 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. NOMAD R 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 NOMAD R, the full input and output files of calculations are stored. NOMAD R also contains the data of the most important computational materials databases worldwide. NOMAD issues DOIs which make the uploaded data citable, a feature that NOMAD offers to the other pillars.

nomad_total_energy

Number of uploaded open-access total-energy calculations in the NOMAD Repository and Archive as of March 15, 2018. Codes with more than 80 uploads are shown. The stamp “Supported by NOMAD” can be found at web pages of most ab initio computer codes. Currently, the NOMAD Repository and Archive contain > 50 million open-access total-energy calculations.

The NOMAD Archive consists of the open-access data from NOMAD R in a normalized form, i.e. converted regarding units, formats, etc. This ensures that data from different sources can be compared and collectively operated upon. It relies on the meta information and parsing infrastructure developed by the NOMAD Laboratory CoE. The NOMAD A also sets the stage for big-data analytics. Thus it forms the basis for collaborations with the NOMAD data-analytics team

The NOMAD Encyclopedia is a publicly available, web-based infrastructure that provides a materials-oriented view on the computational materials data of the NOMAD data collection. All properties of a given material that have been computed are accessible through a user-friendly graphical user interface (GUI). It thus provides a comprehensive picture of the multitude of materials and their properties that are available in the NOMAD A. NOMAD E makes use of advanced visualization techniques, comprising remote visualization and virtual-reality tools, and provides an API to its data.

The NOMAD E, as the face of NOMAD and thuds of this pillar of fairdi.eu, will serve as an umbrella, providing a link to bio-molecular simulations (Pillar B) and experimental materials science (Pillar C). It also supports the engagement with the academic and industrial communities.

Within fairdi.eu, Pillar A will take care of the following tasks: