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WEB Ontology-based pragmatic interoperability between open platforms in materials modelling

Tuesday (22.09.2020)
16:10 - 16:25 M: Modelling and Simulation 2
Part of:

M. T. Horsch, S. Chiacchiera, M. A. Seaton, I. T. Todorov, UK Research and Innovation, STFC Daresbury Laboratory, UK

Pragmatic interoperability between platforms and service-oriented architectures exists whenever there is an agreement on the roles of participants and components as well as minimum standards for good practice. In this work, it is argued that open platforms require pragmatic interoperability, complementing syntactic interoperability (e.g., through file formats and APIs) and semantic interoperability, which is typically based on ontologies. For consistent data integration and a reliable provision of services in computational molecular engineering and integrated computational materials engineering, agreements on pragmatics need to be established and formalized; for this purpose, if semantic interoperability is already present, the same semantic assets can be employed. These conventions need to be tailored to requirements and capabilities of the involved communities of providers, translators, and end users.

Best practices in FAIR data stewardship are illustrated on the basis of the Ontology for Simulation, Modelling, and Optimization (OSMO) and the Materials Modelling Translation Ontology (MMTO), two ontologies from the Virtual Materials Marketplace (VIMMP) project that are connected to the European Materials and Modelling Ontology (EMMO) at the top level [1, 2]. For the associated roles and processes, standardization efforts have been conducted by the European Materials Modelling Council (EMMC), including the MODA workflow graph representation, the EMMC translation case template, and the EMMC translators' guide. The present work shows how these pre-existing efforts can be integrated into an EMMO-based process data technology framework supporting both semantic and pragmatic interoperability.

Acknowledgment. This work was funded from the EU's Horizon 2020 research and innovation programme under grant agreement no. 760907 (VIMMP).

[1] M. T. Horsch, C. Niethammer, G. Boccardo, P. Carbone, S. Chiacchiera, M. Chiricotto, J. D. Elliott, V. Lobaskin, P. Neumann, P. Schiffels, M. A. Seaton, I. T. Todorov, J. Vrabec, W. L. Cavalcanti, J. Chem. Eng. Data 65(3), 1313-1329, 2020.

[2] M. T. Horsch, S. Chiacchiera, M. A. Seaton, I. T. Todorov, K. Šindelka, M. Lísal, B. Andreon, E. Bayro Kaiser, G. Mogni, G. Goldbeck, R. Kunze, G. Summer, A. Fiseni, H. Brüning, P. Schiffels, W. L. Cavalcanti, Künstl. Intell., doi:10.1007/s13218-020-00648-9, 2020.

Dr.-Ing. Martin Thomas Horsch
UK Research and Innovation
Additional Authors:
  • Dr. Silvia Chiacchiera
    UK Research and Innovation
  • Dr. Michael A. Seaton
    UK Research and Innovation
  • Prof. Dr. Ilian T. Todorov
    UK Research and Innovation