PSDI & Royce Materials Data Summit

Session

Poster lightning talks

30 Jul 2026, 12:55

2B.020 (Nancy Rothwell Building, University of Manchester, Manchester, UK)

35. Applications of Galaxy workflows at STFC

Patrick Austin (STFC)

Poster (invited)

There are a broad range of activities and processes that can be described as computational workflows, and perhaps an even broader range of software to manage these workflows. At STFC, one solution in use is Galaxy, a web-based workflow management platform with a focus on reproducibility and provenance tracking.

Despite originating in the Bioinformatics community, Galaxy is domain agnostic...

37. Modernising the CCP-NC NMR Database: Towards FAIR and AI-Ready Materials Data

Poster (invited)

The increasing scale and complexity of computational materials datasets demand research infrastructure that supports not only data discovery, but also rich metadata, interoperability, reproducibility and data reuse. The CCP-NC NMR Database is a community resource providing access to first-principles solid-state NMR calculations for a wide range of crystalline materials and is being developed...

34. Oxygen Vacancy–Engineered MOF-Derived Nickel ferrite Nanorods Heterojunctions for Enhanced Amines Sensor detection

Other

Poster

Metal-organic frameworks (MOFs) are advantageous as sensing materials due to their distinct morphologies, high surface area, and the simplicity of calcination for removing sacrificial MOF scaffolds. Oxygen vacancies (Ovs) in metal oxides can be created efficiently by subjecting these materials to thermal annealing in an inert atmosphere. This process enhances the defect density within the...

38. RSpace: Where materials workflows meet research data management

Poster (invited)

This poster describes how RSpace, a research orchestration platform that connects data from instruments and samples to research documentation, and integrates with a broad ecosystem or research and research data management tools, incorporates support for materials science workflows.

Four workflows are described:

Chemistry workflows including chemical structure import, creation and...