Unlocking the Power of Structural Data
What is the CCDC?
The Cambridge Crystallographic Data Centre (CCDC) is the global home of the Cambridge Structural Database (CSD), the world’s most comprehensive repository of experimentally determined crystal structures. Established in 1965, the CSD now contains over 1.25 million entries deposited by researchers from across the globe. For decades, it has supported innovation in chemistry, materials science, and drug discovery by enabling researchers to access, search, and reuse high-quality structural data.
CCDC’s partnership with PSDI builds on this legacy. The availability of trusted, FAIR, AI-ready data collections is central to PSDI’s vision of a national physical sciences data infrastructure. Through this collaboration, CCDC is helping to shape the technical, policy, and community frameworks that will ensure structural data remains accessible, reusable, and impactful for years to come.
The Challenge: Keeping Structural Data Accessible and Reusable
Structural data sits at the heart of research across chemistry, materials science, and drug discovery. Yet ensuring that data remains findable, interoperable, and reusable across institutions, disciplines, and borders is far from straightforward. Researchers need curated, machine-readable resources and robust workflows that support every stage of the research lifecycle, from planning experiments and capturing results through to publishing and reusing data at scale.
Without the right infrastructure, even the most valuable datasets risk becoming isolated, inaccessible, or unusable for modern AI-driven research. CCDC and PSDI are working together to make sure that does not happen.
Driving Innovation Through Data
CCDC’s contributions to PSDI are wide-ranging, with a strong focus on enabling trusted access, interoperability, and community engagement.
CROSS DATA SEARCH INTEGRATION
CCDC is contributing to the design, specification, and testing of PSDI’s federated Cross Data Search system. This includes providing access to the CSD Python API and supporting the deployment of an OPTIMADE-compliant API, enabling researchers to search across multiple collections and retrieve structural data through common standards.
DATA CURATION & POLICY DEVELOPMENT
Working with the Digital Curation Centre (DCC), CCDC is identifying curation needs specific to the physical sciences and co-authoring a report with recommendations on how PSDI can provide trusted advisory and curation services. This work will help ensure that datasets are properly preserved, managed, and made FAIR for long-term use.
LICENSING MODELS
CCDC is contributing to national discussions on licensing approaches that will enable sustained access to highly curated data collections. This builds on its long-standing role in supporting UK researchers, while exploring new models that ensure accessibility and sustainability into the future.
Partnership with PSDI
CCDC’s involvement with PSDI began during the pilot phase in 2022, with the contribution of the case study “The Role of Structure in Physical Sciences Data Management.” This work highlighted the critical importance of reliable structural representation across the research data lifecycle, and underscored the need for curated structure-based resources, robust workflows, and machine-readable standards to enable data reuse and interoperability.
By contributing this foundational perspective, CCDC helped shape how PSDI approaches both the technical and community dimensions of research data management, and the two organisations have worked closely together ever since.
The CCDC Team
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Community Engagement and Collaboration
CCDC has actively participated in PSDI-supported roadshow events and workshops aimed at engaging the UK research community with the principles of FAIR data and trusted infrastructure. The Centre co-hosted a PSDI roadshow with the DCC, and also hosted a workshop for the CCP-NC Pathfinder in 2025, supporting early-stage collaborations between crystallographers, data scientists, and software developers.
These events provide vital feedback from the community and help identify shared challenges around licensing, interoperability, and standardisation.
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Looking Ahead
The PSDI-CCDC partnership is already delivering valuable insights, technical integration, and policy recommendations. Looking ahead, the collaboration is focused on four key areas.
Firstly, sustaining and improving the long-term maintenance of CSD integration within PSDI’s federated search systems. Secondly, using PSDI’s national platform to align development priorities with community needs, enabling CCDC to prioritise features and services that benefit the wider research community. Thirdly, investigating how predicted crystal structures can be made publicly available, discoverable, and reusable in partnership with academic and industry stakeholders. And finally, leveraging CCDC’s strong connections with global data initiatives and industrial partners to ensure PSDI remains aligned with both academic and commercial needs.
Together, PSDI and CCDC are building the foundations for a trusted, FAIR, and AI-ready structural data ecosystem that will accelerate discovery across the physical sciences and beyond.