Our Story
CECAM Flagship Workshop: “FAIR and TRUE Data Processing for Soft Matter Simulations”
Review on CECAM workshop co-organized by FAIRmat consortia in Mainz
This CECAM flagship workshop, co-organized by the FAIRmat consortium and the MoSDeF group, hosted by the Max Planck Institute for Polymer Research, brought together a diverse group of people within the molecular dynamics (MD) community: members of FAIR-data (or similar) consortia, developers of MD simulation engines, university or institutional data stewards, HPC resource managers, and researchers in the field particularly interested in the development of FAIR-data standards.
As one of the first workshops of its kind within this community, this event was designed to be discussion-focused, to make concrete proposals for addressing the significant challenges in the “Fair-ification” of molecular simulations. In addition to the invited talks and associated Q&A sessions, 5 distinct round-table discussions were held, including a final wrap-up discussion to brainstorm how to continue discussion and collaboration within the community. The discussion topics also included data provenance strategies for MD simulations, storage of simulation (meta)data, interoperability of simulation engines, and data structures for edge cases.
FAIRmat was not only represented in terms of the internal organizers and representatives from our computational area but also by our new Area C PI, Prof. Dr. Tristan Bereau, who showcased his group’s dataset of C7O2 isomers, which was used to parametrize a transferable coarse-grained force field for binary mixtures. This dataset represents the most extensive set of molecular dynamics simulations currently held in the NOMAD repository and demonstrates the potential of NOMAD as a helpful tool for the MD community.
The meeting ended with an optimistic perspective for future gatherings and collaborations between existing software projects. FAIRmat looks forward to participating in the continued developments of FAIR-data management within this community!
