A MODEL FOR MODULAR FAIR DESCRIPTION OF COMPUTATIONAL WORKFLOWS IN MATERIALS SCIENCE
DOI:
https://doi.org/10.62405/osiconf.2026.46Keywords:
FAIR principles; computational materials science; metadata; provenance; scientific workflows; reproducibility.Abstract
The aim of this study is to develop and demonstrate the applicability of a model for modular FAIR description of multi-stage computational research in materials science. The methodology combines analysis of existing metadata and provenance approaches, structural workflow decomposition, information modelling, and a case-based demonstration. The proposed model separates dataset- and material-level metadata, DFT-, MLIP- and MD-specific metadata, workflow, provenance, and manifest information. Practical applicability is demonstrated on a SiC DFT → MLIP → MD chain. The demonstration showed the value of explicitly representing the DFT-to-MLIP and MLIP-to-MD transitions as distinct components of the model that capture digital-object transformations, provenance, and transfer conditions between computational stages. The planned workflow is thereby separated from the actual execution history. Further work includes schema formalisation, mapping to RO-Crate/W3C PROV, and broader testing.
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