MATSCI-NASU

The MATSCI-NASU project develops the governance, technical, and operational framework required to establish an EOSC Thematic Node in Materials Science at the National Academy of Sciences of Ukraine. To validate system readiness prior to a full deployment, the project employs a computational pilot use case involving Density Functional Theory, Machine Learning Interatomic Potentials, and Molecular Dynamics. This virtual onboarding exercise maps the complete user journey and data lifecycle, from initial computational access requests to final repository archival, to confirm EOSC interoperability.

The workplan centers on four specific operational outcomes. First, it establishes a service management framework by delivering a formal project plan and a foundational project charter that define how the node will meet minimum EOSC governance and technical requirements. Second, the project uses the computational pilot to evaluate service access and data provenance, identifying specific gaps in access policies, persistent identifier minting, and interoperability protocols. Third, partners will create a structured support matrix outlining their planned capacity building and training contributions to the EOSC Academy. Finally, a targeted outreach strategy ensures the project findings and the validated pilot use case are formally demonstrated and disseminated to the broader scientific community.

The project supports EOSC Federation build-up by preparing a future thematic node that can serve as an entry point for amaterials-science community and by producing concrete evidence and templates that can be reused by other candidate nodes. Italigns with EU open science objectives by improving findability and reuse of research outputs through richer metadata, persistentidentifiers where applicable, clearer licensing/access statements, and documented provenance and reproducibility practices.

Benefits for researchers: reusable research objects, clearer documentation of workflows, improved comparability andreproducibility, and training materials that reduce the overhead of FAIR alignment.

Benefits for participating organisations: a practical governance and operational blueprint, a validated minimal metadata and packaging baseline, and a roadmap for meeting node requirements and future enrolment.

Based on the experience of the BITP and the KAU in organizing the DataverseUA repository and training webinars on the principles of open science and FAIR data for scientists of NASU institutes, the pilot use case will enhance the FAIRness of data and services by making computational outputs more findable (clear descriptions, controlled terms), more accessible (explicit access conditions), more interoperable (structured metadata and packaging conventions), and more reusable (provenance, versioning, and documentation).

In parallel, the project will proactively establish working contacts with materials-relevant EOSC nodes and domain resources (e.g., the FAIRmat / NOMAD Laboratory ecosystem) to align metadata profiles, controlled vocabularies, and onboarding / interoperability pathways.

The project ensures scalability by creating reusable resources like governance templates, metadata profiles, and training modules rather than highly specific tools. This approach allows the framework to be easily adapted for other materials science applications and extended across different institutes within the National Academy of Sciences of Ukraine. Following this preparatory phase, a structured roadmap will guide the onboarding of new use cases, the expansion of operational capabilities, and the preparation for formal node enrollment.

Sustainability is managed through a clear division of responsibilities among partner organizations. BITP handles computational and operational readiness, IPMS oversees domain pipeline specifications, and KAU manages training and community guidance. For resources that must remain restricted, the project maintains discoverability by publishing comprehensive metadata and representative templates. These efforts are directly supported by the academy’s broader strategic goal to establish a permanent EOSC node and scale this framework into new thematic areas.