Towards a Common Format for Computational Materials Science Data
Rattachement africain : de, es, gb, be, us. Niveau de preuve : code pays fourni par la source.
Le résumé fourni par la source
Information and data exchange is an important aspect of scientific progress.In computational materials science, a prerequisite for smooth data exchange is standardization, which means using agreed conventions for, e.g., units, zero base lines, and file formats.There are two main strategies to achieve this goal.One accepts the heterogeneous nature of the community which comprises scientists from physics, chemistry, bio-physics, and materials science, by complying with the diverse ecosystem of computer codes and thus develops "converters" for the input and output files of all important codes.These converters then translate the data of all important codes into a standardized, code-independent format.The other strategy is to provide standardized open libraries that code developers can adopt for shaping their inputs, outputs, and restart files, directly into the same code-independent format.We like to emphasize in this paper that these two strategies can and should be regarded as complementary, if not even synergetic.The main concepts and software developments of both strategies are very much identical, and, obviously, both approaches should give the same final result.In this paper, we present the appropriate format and conventions that were agreed upon by two teams, the Electronic Structure Library (ESL) of CECAM and the NOMAD (NOvel MAterials Discovery) Laboratory, a European Centre of Excellence (CoE).This discussion includes also the definition of hierarchical metadata describing state-of-the-art electronic-structure calculations.
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Fritz Haber Institute of the Max Planck Society Theory pays non établi dans la noticeStructure de recherche
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Barcelona Supercomputing Center pays non établi dans la noticeStructure de recherche
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Humboldt-Universität zu Berlin pays non établi dans la noticeUniversité ou école supérieure
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Universitat Politècnica de Catalunya pays non établi dans la noticeUniversité ou école supérieure
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Daresbury Laboratory pays non établi dans la noticeStructure de recherche
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University of Liège pays non établi dans la noticeUniversité ou école supérieure
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Max Planck Institute for the Structure and Dynamics of Matter pays non établi dans la noticeStructure de recherche
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University of California Department of Chemistry and Biochemistry and Materials Department pays non établi dans la noticeUniversité ou école supérieure
Theory — Fritz Haber Institute of the Max Planck Society, Barcelona Supercomputing Center et Humboldt-Universität zu Berlin, avec 5 autres affiliations.
Une affiliation ne permet pas de déduire la nationalité d’un auteur.