Abstract
We discuss here our vision for an Open-Science platform for computational materials science. Such a platform needs to rely on three pillars, consisting of (1) open data generation tools (including the simulation codes, the scientific workflows, and the infrastructure for automation and provenance tracking), (2) an open integration platform where these tools interact in an easily accessible way and computations are coordinated by automated workflows, and (3) support for seamless code and data sharing through portals that are FAIR-compliant and compatible with data management plans. As a practical implementation, we show how such a platform can be achieved in a few examples and focusing in particular on the combination of the AiiDA infrastructure and the Materials Cloud web portal.
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Acknowledgments
The author acknowledges the support of the NCCR MARVEL, funded by the Swiss National Science Foundation and of the EU Centre of Excellence MaX “MAterials design at the eXascale” (grant no. 676598). Moreover, the author acknowledges the work of all colleagues involved in the design and development of the AiiDA software and the Materials Cloud platform, who have made the existence of these two tools possible. Alphabetically: Marco Borelli, Jocelyn Boullier, Andrea Cepellotti, Fernando Gargiulo, Dominik Gresch, Rico Häuselmann, Eric Hontz, Sebastiaan P. Huber, Boris Kozinsky, Snehal P. Kumbhar, Leonid Kahle, Nicola Marzari, Andrius Merkys, Nicolas Mounet, Elsa Passaro, Riccardo Sabatini, Thomas Schulthess, Ole Schütt, Leopold Talirz, Martin Uhrin, Joost VandeVondele, Aliaksandr Yakutovich, Spyros Zoupanos as well as all the contributors to the platform in the form of suggestions, improvements, or plugins.
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Pizzi, G. (2020). Open-Science Platform for Computational Materials Science: AiiDA and the Materials Cloud. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-44677-6_64
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DOI: https://doi.org/10.1007/978-3-319-44677-6_64
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