Dresden 2017 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 51: Topical session: Data driven materials design - databases

MM 51.3: Vortrag

Mittwoch, 22. März 2017, 17:45–18:00, BAR 205

The NOMAD Repository - a key service for the computational-materials science community — •Jungho Shin1,2, Thomas Zastrow3, Lorenzo Pardini1, Stefan Heinzel3, Matthias Scheffler2, and Claudia Draxl1,21Humboldt-Universität zu Berlin, Physics Department and IRIS Adlershof, Germany — 2Fritz-Haber-Institut der MPG, Berlin, Germany — 3Max Planck Computing and Data Facility, Garching, Germany

The NoMaD Repository, http://nomad-repository.eu/, is a community effort, offering to store and share input and output files of all popular electronic-structure codes. The uploaded files are saved for at least 10 years. Thus, uploaders and their groups can get back what they have done in the past, and also others can use the data for their own scientific work. The NoMaD Repository offers DOIs free of charge which makes the scientific data are citable. It is the only repository in materials science recommended by Nature Scientific Data. Currently, the NoMaD Repository contains more than 3 million entries, which corresponds to more than 18 million total-energy calculations and several billion CPU core hours spent on various high-performance computers worldwide. Recently, the open-access data have been parsed and normalized by the NOMAD Laboratory, https://nomad-coe.eu/. Its Archive contains normalized, (largely) code-independent data, which is an important prerequisite for data-driven materials science. This work received funding from "The Novel Materials Discovery (NOMAD) Laboratory", a European Center of Excellence.

(**) Collaboration with the entire team: http://nomad-repository.eu

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