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Integrated Open Access Materials Modelling Innovation Platform for Europe

Periodic Reporting for period 1 - OpenModel (Integrated Open Access Materials Modelling Innovation Platform for Europe)

Reporting period: 2021-02-01 to 2022-07-31

OpenModel – Integrated Open Access Materials Modelling Innovation Platform for Europe. OpenModel aims to design, create, provide, and maintain a sustainable integrated open platform for innovation which delivers predictable, validated, and traceable simulation workflows integrating seamlessly third-party physics-based models, solvers, post-processors and databases.

OpenModel thus bridges the gap from industry challenge via translation to actionable results that enable well informed business decisions. Six use cases (Success Stories) show the applicability to a wide range of materials and their related processing technologies and demonstrate how OpenModel facilitates setting up experiments, reducing error and enhancing development efficiency.
WP1
• Revised forms for the definition of the Success Stories based on the OntoTrans methodology, to be used for future expansion of the OpenModel framework and as base documentation guidelines for ontological translators; strong interaction with other projects to ensure semantic interoperability and integration with the OntoCommons ecosystem; contribution to the EMMO workflow and modelling ontology and contribution to the release of EMMO 1.0.0.
WP2
• The Agile manifesto outlines a work method that is conductive towards successful collaboration as well as an adaptive development that takes arising needs and issues into account readily. The separation of roles into Product Owner and Product Manager has been described and implemented, making sure that the end users perspective is not forgotten; environments for collaborative development have been made available, including dedicated testing servers; the OpenModel architecture has been designed and agreed upon by the consortium members; foundation for building the complete interoperability framework obtained; hardware for deployment purchased and made available to the consortium.
WP3
• Creation of a first Wrapper prototype Design, implementation and testing on one user case from WP5. The purpose of the Common wrapper development kit (Wrapper SDK) is to facilitate development of third-party plugins for OpenModel, towards full seamless integration.
WP4
• Majority of the development was focused on the high level API which will facilitate easy interaction of OntoFlow and OntoFlowKB; automatic generation of dlite CUDS datamodels from AiiDA DataNodes and back-and-forth translation; ability to dynamically generate AiiDA workflows based on a structured data format such as json or yaml; developed a demonstrator to show that it is possible to perform Multi-Criteria Optimization (MCO) in a way that can be used to suggest numerical model parameters as part of the model selection process within the Open Innovation Platform (OIP); developed a proof-of-concept application to showcase the foundation of the NLP ML pipeline that will extract data from existing literature to store and augment the database that supports Task 4.4.
WP5
• Success stories data and model requirements; translation steps breakdown including MODA diagrams (six success Stories); success stories data, metadata and KPI specification, data curation plan (six success stories); elaborated MODA and CHADA for modelling and experimental/characterisation workflows in success stories; data and KPI requirements – communicated to WP1 in support of platform development, Data management requirements – communicated to WP8 in support of developing the data management plan; Wrapper requirements – communicated to WP3 (ongoing); Success Story offline execution (six success stories – ongoing).
WP6
• Innovation Cards are active, Skeleton for the Innovation & Exploitation Plan, Training events started and more are planned; Workshops organized by all OIP sister projects (OpenModel, VIPCOAT, MUSICODE), the workshops take place three times a year each time one OIP project is hosting (organizer); End-users of OpenModel were identified; A current Lean Business Canvas has been drafted and provision of Benefits Analysis Training.
WP7
• Definition of main groups for cooperation and the planning of cooperation activities are among the main achievements; cooperation and networking with the OIP sister projects; white Paper with the OIP sister projects. Position Paper: Open Innovation in Horizon Europe https://zenodo.org/record/5848552; identification of possible HPC centres for future cooporation; survey of the state of communication and scheduling APIs and solutions; contribution to the EMMO development, in conjunction with other H2020 projects (e.g. SimDOME, OntoTrans); coordination with OntoCommons for the development of OpenModel ontologies for standard data-documentation; continuous interactions between OntoTrans OTE project and adoption of the marketplace DOME 4.0 DataSet ontology for OpenModel/DOME 4.0 interoperable data-documentation.
OpenModel is very ambitious as such an open innovation platform of integrated materials modelling that incorporates business decision support (BDSS) and modelling covering materials design, processing and manufacturing and links to multiple ongoing EU activities on marketplaces, OTEs, ITBs and OTEs has never been tackled before. OpenModel builds on and synthesizes EU state of the art (SoA) to build each of the needed technologies and components, starting from the underlying emerging ontology standards (EMMO), semantic interoperability (CUDS, Dlite), modelling framework (SimPhoNy OSP-core), business decision support systems (FORCE) to advanced simulation workflow environments (AiiDA lab). The unique repository will enable efficient assessment of workflow requirements and constraints and greatly facilitate the selection of models and workflows both by human and machines. By going beyond 'current point solutions’ to a semantically integrated, web services deployed ecosystem,
OpenModel will provide easy access to many more material models and workflows. In order to ensure impact and support decision making V&V is fully integrated in OpenModel. OpenModel goes beyond the state-of-the-art (SoA) by: (1) offering easy access to systematized, traceable, standardized validation workflows, (2) ensuring interoperability with experimental measurements, (3) testing and analysing modelling gaps and doing all this with having (4) clear user groups (personas) in mind. Access to these V&V methodologies as part of an innovation platform is unique and represents a major step forward leading to an all-encompassing open integrated materials development environment in Europe.
OpenModel is not focused nor restricted to a specific manufacturing area but has the ambition to be general enough to span a wide range of applications, a streamlined process that can be activated beyond the project timeline in order to significantly improve the expected impact.
OpenModel builds on and further valorises a range of WP and EMMC actions in which its partners are strongly involved in already established H2020 projects consortia. Here is a list of the most relevant linked activities:
OpenModel will guarantee an effective use of EU resources aiming to achieve complementarity and collaboration with existing and past initiatives, avoiding duplication of activities and reusing already achieved results. OpenModel hence extends well beyond the SoA in each of its components. Moreover, the targeted technical and industrial needs are challenging but very clearly defined, making the objectives measurable.