Periodic Reporting for period 3 - OpenModel (Integrated Open Access Materials Modelling Innovation Platform for Europe)
Reporting period: 2024-02-01 to 2025-01-31
OpenModel addresses critical challenges in materials research and development by creating an Integrated Open Access Materials Modelling Innovation Platform for Europe. The project aims to design, create, and maintain a sustainable platform that delivers predictable, validated, and traceable simulation workflows, integrating third-party physics-based models, solvers, post-processors, and databases seamlessly. This integration bridges the gap between industry challenges and actionable results, enabling well-informed business decisions. The importance of this work extends to society as a whole, as the ability to model and simulate materials effectively contributes to advancements in various industries, including automotive, and renewable energy. By facilitating faster and more efficient development processes, OpenModel supports innovation that can lead to improved products and solutions, ultimately benefiting end-users and society.
Objectives included: Establishing a robust framework for semantic interoperability that enhances data sharing and collaboration across materials science. Ensuring compliance with FAIR data principles, thereby improving the accessibility, interoperability, and reuse of materials data .OpenModel demonstrated its impact through 6 Success Stories, showcasing the applicability of the platform across a wide range of materials and their related processing technologies. The conclusions of the action highlight the development of tools like OntoFlow and ExecFlow, which provide a comprehensive solution for materials modelling workflows.
Objectives included: Establishing a robust framework for semantic interoperability that enhances data sharing and collaboration across materials science. Ensuring compliance with FAIR data principles, thereby improving the accessibility, interoperability, and reuse of materials data .OpenModel demonstrated its impact through 6 Success Stories, showcasing the applicability of the platform across a wide range of materials and their related processing technologies. The conclusions of the action highlight the development of tools like OntoFlow and ExecFlow, which provide a comprehensive solution for materials modelling workflows.
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(opens in new window); 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.
• 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(opens in new window); 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 project has achieved significant progress beyond the current state of the art in materials modelling and simulation. By developing an Integrated Open Innovation Platform, OpenModel has established a comprehensive environment that integrates various components, including advanced semantic technologies and ontologies. This platform enhances the efficiency and effectiveness of materials research and development, addressing crucial issues related to data interoperability and usability.
The development of the Elementary Multiperspective Material Ontology (EMMO) has been crucial in promoting semantic interoperability, addressing existing challenges related to data integration and usability in materials science. Throughout the project, OpenModel implemented tools such as OntoFlow and ExecFlow, which streamline the creation and execution of materials modelling workflows. The OpenModel platform's ability to provide predictable, validated, and traceable simulation workflows marks a substantial improvement over existing solutions, facilitating informed decision-making across diverse industries.The project concluded with the full operationalization of the OpenModel platform, which is accessible to users at https://hub.openmodel.app(opens in new window).
The potential impacts of OpenModel are far-reaching. Socio-economically, the project contributed to innovation in key industries by enabling the rapid development of sustainable materials and processes that meet the growing demand for environmentally friendly solutions. OpenModel's commitment to FAIR data principles ensured that data generated during the project is easily accessible, interoperable, and reusable, fostering collaboration among researchers and industry partners.
The development of the Elementary Multiperspective Material Ontology (EMMO) has been crucial in promoting semantic interoperability, addressing existing challenges related to data integration and usability in materials science. Throughout the project, OpenModel implemented tools such as OntoFlow and ExecFlow, which streamline the creation and execution of materials modelling workflows. The OpenModel platform's ability to provide predictable, validated, and traceable simulation workflows marks a substantial improvement over existing solutions, facilitating informed decision-making across diverse industries.The project concluded with the full operationalization of the OpenModel platform, which is accessible to users at https://hub.openmodel.app(opens in new window).
The potential impacts of OpenModel are far-reaching. Socio-economically, the project contributed to innovation in key industries by enabling the rapid development of sustainable materials and processes that meet the growing demand for environmentally friendly solutions. OpenModel's commitment to FAIR data principles ensured that data generated during the project is easily accessible, interoperable, and reusable, fostering collaboration among researchers and industry partners.