INTERSECT’s main result will be the release of the Interoperable Material-To-Device Simulation Box (IM2D) that is conceived as an interoperable, robust and friendly software solution for easier exploration of the materials workspace from an electronic device-oriented industrial perspective.

Beside the overall IM2D infrastructure, a set of key exploitable results has been selected and ranked .They are the Ginestra-AiiDA interface, the AiiDA-QE interface, the Aiida-SIESTA interface, the properties workflows, the Analysis of complex systems, and the semantic workflow.

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The workshops are also an interesting opportunity for an informative overview and for new ideas on how SimPhoNy can contribute to INTERSECT besides the already planned project implementations. Our intersecter Fraunhofer IWM is in fact contributing to the requirement identification of potential users towards the workflows of the IM2D-simulation toolbox within our WP1. Diverse persona profiles are currently studied for this procedure, so that the workflow metadata can be represented from the individual user’s perspective through common semantic technologies. Besides the syntactic interoperability between AiiDA and Ginestra^TM, the developed ontologies will finally determine the semantic interoperability through SimPhoNy in WP2.

Workshops dates and main purposes are the following:

• Metadata Schema and Interoperability in Business Decision Support Systems (Jan. 29, 2021); The purpose of this workshop is to give short overviews about the (meta-)data schemas, interoperability tools and ontologies used in the project as well as to demonstrate their application in the use cases defined in the project; info: https://www.iwm.fraunhofer.de/en/about-us/bdss-online-workshop–metadata-schema-and-interoperability-.html.

• Business Decision Support System (BDSS) in Formulations and Computational Engineering (Feb. 17/18, 2021): the two-day workshop will present the scientific achievements of the FORCE project along with the tools that have been developed so that scientists who are not expert modellers can utilise these new capabilities in a simple to use environment; info: https://www.iwm.fraunhofer.de/en/about-us/BDSS_Online_Workshop.html.

Participation to the workshops is free of charge. Register here, https://www.iwm.fraunhofer.de/en/about-us/bdss-online-workshop–metadata-schema-and-interoperability-.html, and see you there!

Executive summary: The INTERSECT Interoperable Materials-to-Device (IM2D) comprises the interconnection between the GinestraTM code, which is an industry ready, mature technology for device design, and emerging, upscaled target materials electronic modelling codes (Quantum ESPRESSO (QE), and SIESTA) and databases (e.g. materialscloud.org). This deliverable reports on the overall IM2D architecture and workflows design focusing on specific target end users, namely those taking the role of device developers that are not necessarily experts in a particular materials modelling approaches but are knowledgeable in device R&D, design and manufacturing. The aim is then to enable an increased utilization of advanced materials modelling in the industry day-to-day activities, by embedding the modelling expertise into the IM2D system.
For this reason, the architecture focuses on the high-level requirements and interoperability interfaces that define this type of user’s interaction with the integrated environment design IM2D. This includes the necessary coupling and linking scenarios to support both the classical bottom-up and the top-down designs – i.e., from materials properties to prediction of the electrical device performances and vice versa, from the performance requirements (e.g., casted in Key Performance Indicators (KPI)), to materials selection). In particular this deliverable lays down the requirements and specifications of select user stories identified in Deliverable D1.1 and extends INTERSECT ontology foundations (reported in Deliverable D1.3) with new concepts necessary to enable semantic interoperability across IM2D workflows implemented in WP2. This portfolio of activities carried out along this work resides on the core of IM2D semantic interface development.

Info & download: J. F. Morgado, A. Calzolari, N. Marzari, and A. Hashibon (2020): Report on INTERSECT high-level requirements, interoperability interfaces for coupling and linking. D1.4 of the H2020 project INTERSECT (final version as of 30/07/2020). EC grant agreement no: 814487, CNR, Modena, Italy.

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