OS - Open Science Platform

The Open Science Platform represents the core structural effort of MARVEL, that would not have been possible and would not exist without this NCCR. At the same time, it aims to be a world-class effort ? enabled by our expertise in automatic, robust high-throughput calculations ? to develop a computational facility: an infrastructure comparable to that of a synchrotron or another major brick-and-mortar installation where multiple services are offered to the scientific community. These services start with first-principles calculations: from the capability of obtaining equilibrium geometries and energetics with fail-safe "turnkey" solutions, to computational spectroscopies and microscopies, where vibrational, magnetic, and optical properties, and STM or TEM images can be obtained for a target material or molecule. The Materials Cloud portal will provide access to these capabilities, first dedicated to the Swiss community and with the HPC resources of MARVEL, and later transitioning to an Open Science model where calculations can be deployed on the cloud, with different funding models. 

Group Leader

Giovanni Pizzi
Group Leader
EPFL, Lausanne

This will be integrated with data-management-plan ready tools, to archive open-access research data with DOIs, with entries linked to interactive graphical interfaces to browse the data, inspect the results and how they were generated, reproduce results and allow complex data analytics offline or via the tools available on the site. The portal will also continue its mission of providing curated materials data, linked to their entire AiiDA provenance tree, and of being a hub of selected educational materials and courses delivered by experts in the field. Our effort to record and disseminate educational material will be reinforced by the close partnership with CECAM in phase II.

This project also pushes supercomputing centres to revise their traditional model of being HPC providers, since more and more cloud computing services and long-term storage need also to be provided. In this respect, it is worth to mention the enthusiastic partnership we have with CSCS, where we spearhead together the model of a Platform-as-a-Service, while working with another major tier-0 supercomputing centre, CINECA, that wants to mirror our services. Last, the use of open-source codes and open-access data also empowers the software and industrial community to build custom solutions based on our open-science framework, and allows us to ignite start-ups and business services.