Open Research Data Management (ORD)

Consortium wins funding for project on ORD practices

Nov 24, 2022 | NCCR MARVEL / EMPA

A consortium with researchers from the Paul Scherrer Institute (PSI), Empa and ETH Zurich has won funding of almost CHF1.3 million for a three-year project on open and reproducible materials science research. The project is part of the initiative of the ETH Board to further develop existing Open Research Data (ORD) management.

Scientific experiments and simulations: The ORD project wants to promote open and reproducible research in an accessible format that is shareable with the broad scientific community. Image: Empa

The three-year project, dubbed PREMISE, aims to establish, promote and facilitate the adoption of ORD practices that adhere to FAIR data principles ("Findable, Accessible, Interoperable and Reusable both for machines and for people") in the field of materials science. During the course of the project, the consortium will provide the missing critical components to enable open and reproducible research in an accessible format that is shareable with the broad scientific community. They will place a particular focus on addressing interoperability between data from simulations and experiments because there are currently no established research data management practices for combining them.

Synergy between experiments and computer simulations
The PREMISE project will put particular emphasis on enabling, for the first time, a seamless integration of open data originating from both experiments and simulations. This new concept will be applied to two approaches of combined experimental and simulation research: open data from simulation-assisted experimental interpretation with the use case of microscopy and spectroscopy of molecules on substrates as a proxy for similar research, and open data from workflow-driven robotic experiments to study materials for energy conversion. This new combination will be a key enabler toward autonomous materials science and discovery. Image: Empa

During the project, the researchers will draw on the existing platforms openBIS, an open-source data management platform developed at ETH Zurich, and AiiDA, an open-source workflow management system mainly developed at EPFL and PSI as part of the NCCR MARVEL (Materials’ Revolution: Computational Design and Discovery of Novel Materials; The two platforms focus on different parts of the data life cycle – experiments and simulations, respectively. The researchers are convinced that the synergy and connection between the two will also provide the missing link to enable the automation of the entire experimental "value chain", which will eventually lead to the establishment of autonomous FAIR-by-design laboratories. Such a link is a crucial step, for which ORD practices are currently missing. "The idea is really to run lab experiments autonomously, that is, with minimal human intervention and trigger the automatic execution of simulations that are complementary to the experiments", says Empa researcher Carlo Pignedoli who is part of the consortium. "On the one hand, a well-designed data management strategy is a prerequisite to achieving high levels of automation; on the other hand, the more we manage to automate, the more data are, by definition, compliant with the FAIR principles."

The funding for the project is linked to the ETH Board’s ORD initiative. PREMISE is an Establish project, meant to allow the establishment of ORD practices that already exist, bringing them to the next level, improving their scope, raising their level of quality and anchoring them as community standards. The consortium consists of project leader Giovanni Pizzi (PSI), Carlo Pignedoli, Corsin Battaglia  and Peter Kraus (Empa), Bernd Rinn, Caterina Barillari and Henry Lütcke (ETH Zurich).

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