Domain-specific metadata standardization in materials modelling

Abstract

Domain-specific metadata standards, including ontologies, markup languages, and technical interface specifications, are a necessary component of solutions for FAIR research data management with industrial applications. The Workshop on Domain Ontologies for Research Data Management in Industry Commons of Materials and Manufacturing (DORIC-MM 2021) discusses the state of the art, challenges, and perspectives for continuing innovation in this field. The present work comments on the landscape of semantic assets in the field of materials modelling, covering electronic, atomistic, mesoscopic, and continuum methods. Summaries are given of particularly promising lines of work, including the CAPE-OPEN interface standard, the XML schemas EngMeta, CML, and ThermoML, and the ontologies OntoCAPE, Metadata4Ing/Metadata4HPC, OSMO (the ontology version of MODA) and the VIMMP system of ontologies, and the domain-level modules of the Elementary Multiperspective Material Ontology (EMMO). For future work, it is recommended to emphasize advancing in accordance with five principles: 1. Diversification of technologies; 2. Observation of practices; 3. Realistic objectives; 4. Incentives for providing citable data and software; 5. Co-design of simulation and data technology.