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09 08, 2020;7 (1): 299.

Materials Cloud, a platform for open computational science.

Leopold Talirz, Snehal Kumbhar, Elsa Passaro, Aliaksandr V Yakutovich, Valeria Granata, Fernando Gargiulo, Marco Borelli, Martin Uhrin, Sebastiaan P Huber, Spyros Zoupanos, Carl S Adorf, Casper Welzel Andersen, Ole Schütt, Carlo A Pignedoli, Daniele Passerone, Joost VandeVondele, Thomas C Schulthess, Berend Smit, Giovanni Pizzi, Nicola Marzari
Author Information
  1. Leopold Talirz: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. leopold.talirz@gmail.com. ORCID
  2. Snehal Kumbhar: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  3. Elsa Passaro: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  4. Aliaksandr V Yakutovich: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. ORCID
  5. Valeria Granata: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  6. Fernando Gargiulo: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  7. Marco Borelli: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. ORCID
  8. Martin Uhrin: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  9. Sebastiaan P Huber: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  10. Spyros Zoupanos: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. ORCID
  11. Carl S Adorf: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. ORCID
  12. Casper Welzel Andersen: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. ORCID
  13. Ole Schütt: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  14. Carlo A Pignedoli: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. ORCID
  15. Daniele Passerone: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. ORCID
  16. Joost VandeVondele: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland.
  17. Thomas C Schulthess: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. ORCID
  18. Berend Smit: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. ORCID
  19. Giovanni Pizzi: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. giovanni.pizzi@epfl.ch. ORCID
  20. Nicola Marzari: National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland. nicola.marzari@epfl.ch. ORCID
PMID: 32901046 DOI: 10.1038/s41597-020-00637-5

Abstract

Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts (1) archival and dissemination services for raw and curated data, together with their provenance graph, (2) modelling services and virtual machines, (3) tools for data analytics, and pre-/post-processing, and (4) educational materials. Data is citable and archived persistently, providing a comprehensive embodiment of entire simulation pipelines (calculations performed, codes used, data generated) in the form of graphs that allow retracing and reproducing any computed result. When an AiiDA database is shared on Materials Cloud, peers can browse the interconnected record of simulations, download individual files or the full database, and start their research from the results of the original authors. The infrastructure is agnostic to the specific simulation codes used and can support diverse applications in computational science that transcend its initial materials domain.

References

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Grants

  1. 51NF40-182892/Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung (Swiss National Science Foundation)
  2. 824143/EC | EU Framework Programme for Research and Innovation H2020 | H2020 Euratom (H2020 Euratom Research and Training Programme 2014-2018)
  3. 760173/EC | EU Framework Programme for Research and Innovation H2020 | H2020 Euratom (H2020 Euratom Research and Training Programme 2014-2018)
  4. 814487/EC | EU Framework Programme for Research and Innovation H2020 | H2020 Euratom (H2020 Euratom Research and Training Programme 2014-2018)
  5. 654360/EC | EU Framework Programme for Research and Innovation H2020 | H2020 Euratom (H2020 Euratom Research and Training Programme 2014-2018)
  6. 723867/EC | EU Framework Programme for Research and Innovation H2020 | H2020 Euratom (H2020 Euratom Research and Training Programme 2014-2018)
  7. 666983/EC | EU Framework Programme for Research and Innovation H2020 | H2020 Priority Excellent Science | H2020 European Research Council (H2020 Excellent Science - European Research Council)
  8. 2016153543/Partnership for Advanced Computing in Europe AISBL (PRACE)
  9. 2016163963/Partnership for Advanced Computing in Europe AISBL (PRACE)
Journal Article Research Support, Non-U.S. Gov't
Article has an altmetric score of 19

Word Cloud

Created with Highcharts 10.0.0MaterialsCloudcomputationalsciencematerialsdataplatformopenapplicationsmodellingservicessimulationcodesuseddatabasecandesignedenableseamlesssharingresourcesdrivenhosts1archivaldisseminationrawcuratedtogetherprovenancegraph2virtualmachines3toolsanalyticspre-/post-processing4educationalDatacitablearchivedpersistentlyprovidingcomprehensiveembodimententirepipelinescalculationsperformedgeneratedformgraphsallowretracingreproducingcomputedresultAiiDAsharedpeersbrowseinterconnectedrecordsimulationsdownloadindividualfilesfullstartresearchresultsoriginalauthorsinfrastructureagnosticspecificsupportdiversetranscendinitialdomain

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