Simplifying and unifying complex materials modelling workflows
Innovative materials support virtually every industry and impact our lives via fields like consumer electronics, transport, healthcare and energy. Integration of modelling and digitisation in the product design and development pipeline accelerates the process, catapults products to success and supports the sustainability of European industry and well-being of society. However, without interoperability and data sharing, the full potential of materials modelling remains unexploited. The EU-funded SimDOME project has tackled this challenge, upscaling existing modelling software and creating the SimDOME interoperable open simulation platform (OSP) exploiting it.
Accelerating the evolution of a powerful materials ontology
The Elementary Multiperspective Materials Ontology (EMMO) is a multidisciplinary effort to provide a formal standardised representational framework (ontology) for the applied sciences. It provides vocabularies, taxonomies, and relationships between entities that facilitate sharing. Until SimDOME, there was no industry-ready common modelling platform compliant with EMMO and the European Materials Modelling Marketplace (EMMM), an endeavour that aims to be a single point of access to all materials modelling activities in Europe. As project coordinator Emanuele Ghedini of the University of Bologna explains, “you can think of the EMMO as a well-structured library of books holding lots of information. However, books are silent until someone reads them and gives life to the concepts they express through actions. Similarly, an ontology needs agents and tools to be populated or exploited. A modelling platform such as SimDOME’s is a way to create a system that makes use of EMMO to make data, methodologies, algorithms and tools interoperable. Further, EMMO’s Semantic Web language enables its direct usage within modern graph databases.”
Agents and tools to exploit the EMMO and EMMM
The SimDOME OSP is a web-based application harnessing Fraunhofer’s SimPhoNy modelling software, which was developed within the SIMPHONY project. SimDOME advanced existing modelling software, delivering four software modules for SimPhoNy (known as SimPhoNy wrappers) for selected applications in the fields of molecular spectra reconstructions, materials synthesis, nanoparticle synthesis, carbon black production and vehicular nanoparticle emission. Finally, the SimDOME software development kit enables creation of simulation engines, implementation of modelling workflows addressing material-related user cases, and use of existing modelling software via common universal datasets and methodologies. “Perhaps the most important outcome is that all the knowledge provided by the SimDOME project (data, methodologies, etc.) is EMMO expressible so that datasets and workflows can be formally expressed and shared within a knowledge graph,” notes Ghedini.
Graphical user interfaces: extending access to non experts
SimDOME’s graphical user interfaces (GUIs) enable non-experts to exploit the potential of complex modelling workflows, a step change given that no such tool existed before. “For example, SimDOME has integrated COBRAMM, a modelling software package interfacing well known commercial and academic software for molecular modelling, into the SimDOME OSP. With simple input from the user, it performs complex molecular dynamics calculations coupled with quantum-based calculation of the expected spectra. The GUI has been integrated into the EMMM and included as part of a commercial product developed by NIREOS,” Ghedini explains. “SimDOME has been the main driver of EMMO development, which is now quickly accelerating beyond SimDOME expectations and scope. We welcome potential users to check out our user stories and get inspired about how the SimDOME GUIs simplify complex materials modelling workflows,” concludes Ghedini.
Keywords
SimDOME, EMMO, materials modelling, modelling software, ontology, SimPhoNy, EMMM, modelling platform, GUI, SimDOME OSP, graphical user interface
