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Computational materials

Open data settled in materials theory

Your concerns over impediments to data sharing (Nature 546, 327; 2017) are no longer an issue in computational materials science. This is because the Novel Materials Discovery project (NOMAD; has stimulated a cultural shift in attitudes towards open data as a result of the valuable knowledge that has emerged from data mining since early 2014.

NOMAD provides open access to input and output files from the field's major data collections (including;; and, together with those of individual researchers and groups. It contains more than 40 million total-energy calculations, corresponding to billions of core processing hours by high-performance computers globally.

NOMAD hosts the data for a decade or more, offers digital object identifiers (DOIs) to make data citable, and provides services such as an encyclopaedia, big-data analytics tools and advanced graphics.

Hosting the data is expensive, so funding agencies need to step in. However, costs are negligible compared with those of data creation and long-term storage.

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Correspondence to Claudia Draxl.

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Draxl, C., Illas, F. & Scheffler, M. Open data settled in materials theory. Nature 548, 523 (2017).

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