DABAR - Computational Chemistry Data Repositories

• Enable users to both easily find, fetch, analyse, and re-use data;
• Motivate users to describe properly and easily (technically) share their data in institutional repositories;
• Provide users with tools to easily publish their scientific datasets and metadata via the OAI-PMH interface at the same time;
• Perform a FAIRness assessment of computational chemistry datasets and raise awareness of FAIR principles and their implementation among the community;
• Data are findable via EOSC Matchmaker.

Computational chemistry users heavily rely on advanced computing infrastructure – HPC and cloud resources for conducting their research. Resulting datasets are currently manually uploaded to institutional repositories hosted in DABAR.

Since DABAR is a catch-all repository in Croatia, the expectation is that data from all repositories will be findable via the EOSC Matchmaker. Furthermore, we want to pair data from repositories with tools from the EOSC Matchmaker service and use the EOSC Data Player service to execute Packages for Processing Datasets. Finally, the use case plans to use the FAIRness assessment toolkit to assess computational chemistry dataset samples.