OSP - 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, based on AiiDA, 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 develop new methods and workflows for 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 provides access to these capabilities, in an Open Science model where calculations can be deployed on the cloud.

Group Leaders

Giovanni Pizzi
Project leader
PSI, Villigen PSI
Nicola Marzari
EPFL, Lausanne
Michel Kenzelmann
Group leader
PSI, Villigen PSI

This is integrated with data-management-plan ready tools, with the possibility to archive open-access research data with DOIs (Archive section), 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 Materials Cloud portal also continues its mission of providing curated materials data (Discover section), linked to their entire AiiDA provenance tree (Explore section), and of being a hub of selected educational materials and courses delivered by experts in the field (Learn section).

This project works in tight collaboration with supercomputing centres that are revising their traditional model of being only 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. 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.

Related publications (until January 2023)