Fifth FAIRmat Users Meeting

Session

FAIRmat and Users Talks

Nov 27, 2024, 9:00 AM

3. FAIR Research Data Management with FAIRmat and NOMAD

Ahmed E. Mansour

11/27/24, 9:00 AM

In this talk, I will present the latest developments of FAIRmat and the NOMAD ecosystem, emphasizing the critical aspects of FAIR research data management (RDM) in condensed-matter physics. The NOMAD ecosystem, which includes platforms such as NOMAD, NOMAD Oasis, and NOMAD CAMELS, provides a complete solution for an RDM framework tailored to the needs of the condensed-matter physics and...

4. The FAIRification of PV research data

Eva Unger

11/27/24, 9:25 AM

The rapid expansion of research in many domains presents an increasing problem: results and information get distributed and hence fragmented across different scientific publications. This is in direct opposition to FAIR data principles and, as a consequence, research data is being underutilized despite the growing technical opportunities to acquire huge datasets of high-quality information. In...

5. Enabling high-throughput materials discovery of phosphosulfides by developments in FAIR data management, visualization and analysis in NOMAD

Lena Mittmann

11/27/24, 9:50 AM

High-throughput methods are increasingly employed to accelerate the discovery and investigation of new materials. In our group we produce combinatorial thin-film libraries with varying compositions in both X and Y direction. This drastically reduces the time spend on synthesis when mapping a compositional space and at the same time increases the need for detailed characterization and data...

6. Martignac: Computational workflows for reproducible, traceable, and composable coarse-grained Martini simulations

Tristan Bereau

11/27/24, 10:45 AM

Despite their wide use and far-reaching implications, molecular dynamics (MD) simulations suffer from a lack of both traceability and reproducibility. We introduce Martignac: computational workflows for the coarse-grained (CG) Martini force field. Martignac describes Martini CG MD simulations as an acyclic directed graph, providing the entire history of a simulation—from system preparation to...

8. Achieving semantic interoperability in materials science data and simulation workflows

Abril Azocar Guzman

11/27/24, 11:10 AM

The multiscale and multidisciplinary nature of materials science leads to complex scientific workflows and highly dimensional data. A lack of structured (meta)data hinders researchers' ability to find, access, interoperate, and reuse data [1] — all critical limitations for data-driven approaches and enhancing research sustainability. To address the manifold challenges in digitalization efforts...

7. An overview of NFDI4Cat´4 services and tools with a special focus on Voc4Cat the shared vocabularies for catalysis and related disciplines

David Linke

11/27/24, 11:35 AM

The talk will cover recent progress on services and tools developed in NFDI4Cat that could be useful beyond Catalysis. An overview will be presented to foster discussions on deepening the collaboration between FAIRMat and NFDI4Cat. The community represented by NFDI4Cat is characterised by a very broad range of topics from material science over chemistry and biology to chemical engineering....