Description
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 to meet these evolving requirements.
We present the ongoing advancment of the CCP-NC NMR Database through its migration to the NOMAD Oasis infrastructure. This work includes the development of an extensible NMR metadata schema, integration with the NOMAD Oasis data model, and enhanced search capabilities for site-resolved NMR properties and associated calculation metadata. Together, these developments provide a more flexible and sustainable platform for managing computational NMR data.
By improving metadata quality, provenance and interoperability, the new infrastructure lays the foundation for more reusable and FAIR-aligned datasets. These developments support future benchmarking activities and data-driven research, including machine-learning applications, while improving the long-term sustainability and extensibility of the CCP-NC NMR Database.