FAIR packaging of computational materials datasets
This service helps users prepare computational materials datasets for publication, citation and reuse. It focuses on structuring files, documenting workflows, preparing README files, creating metadata records and selecting appropriate repository and licensing options.
What the user gets
Users receive guidance on how to organise computational outputs, describe software and workflow parameters, prepare a README file, complete a metadata checklist, choose a licence and prepare the dataset for deposit in DataverseUA, Zenodo or another suitable repository.
Service category: Data and FAIR Service
Hosting partner: Bogolyubov Institute for Theoretical Physics
Related node / facility: DataverseUA Repository Platform
Resources used
- DataverseUA repository
- README template for computational materials datasets
- DMP template for RI users
- Metadata checklist for materials datasets
- Dataset citation and acknowledgement template
Access modes
- Remote access
- Virtual access
- Collaborative access
- Pilot access
Typical data outputs
- Workflow provenance
- Notebook
- Metadata record
- README file
- Dataset with DOI
- DMP-related documentation
- Repository dataset record
- Licence statement
- FAIR data package
- Provenance documentation
FAIR requirements
Users should provide sufficient information about dataset creators, affiliations, software or instrument context, file structure, methods, licences, related publications and reuse conditions. The dataset should include human-readable documentation and repository-ready metadata.
User obligations
Users are expected to provide accurate metadata, confirm rights to publish or share the dataset, select an appropriate licence, acknowledge the infrastructure where applicable and follow the repository deposit policy.