The INTERSECT project aims at driving the uptake of materials modelling software in industry, bridging the gap between academic innovation and industrial novel production, with the goal of accelerating the process of materials selection and device design and deployment. The Innovation Management (IM) task (T4.4) is explicitly conceived to monitor the market needs and the technical evolutions throughout the project lifetime, and to plan an exploitation strategy after its end. One main purpose of the IM is to constantly refine the project work plan to meet the market and partner institutions (including academic, R&D institutes, EU infrastructures) needs with state-of-the-art technological solutions.

The Interoperable Material-to-Device (IM2D) platform is the main INTERSECT outcome. The realization of this goal required the development of other tools, instrumental to the IM2D platform development. After the IM process, six of these instrumental features have been identified as additional key exploitable results that can be exploited independently from the final IM2D product.

Info & download: V. Lunardelli, L. Neri, and A. Calzolari (2021): Innovation management assessment and revision. Deliverable D4.8 of the H2020 project INTERSECT (final version as of 28/07/2021). EC grant agreement no: 814487, CNR, Modena, Italy.

Solution of complex problems (e.g. production of new technology) requires the combination of advanced knowledge and state-of-the-art technologies, belonging to interdisciplinary areas. In this regard, the INTERSECT project aims at leveraging European leadership in materials’ modelling software and infrastructure, providing an industry-ready novel multi-scale multi-physics simulation platform, able to connect materials simulations to modelling of the device operations.

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 (Table 1) has been selected and ranked, as a result of the innovation management analysis (see D4.8).

In Deliverable 4.7, we have elaborated dedicated business model canvas for each INTERSECT’ key exploitable results. The initial business strategy for the exploitation of IM2D anticipated in D 4.3 is now elaborated on the basis of the maturated experience, also in contact with industrial stakeholders. The business models for the remaining six exploitable results are completely new instead, as these key results emerged from an innovation management analysis performed after the release of the first business plan.

INTERSECT’ goal is the realization of a ‘pre-competitive’ software solution”, and the business plan assessment analyzes the market size, the segmentation and the needs of the reference sector market – the Electronic Design Automation (EDA) market – and of the main end-user markets (semiconductor and neuromorphic market), without entering into specific commercialization or marketing strategies, which go beyond the aim of this project. For more information, please do not hesitate to contact us at intersect@nano.cnr.it.

Info & download: V. Lunardelli, L. Neri, M. Di Berardo, and A. Calzolari (2021): Business plan assessment and revision. Deliverable D4.7 of the H2020 project INTERSECT (final version as of 28/07/2021). EC grant agreement no: 814487, CNR, Modena, Italy.

The Interoperable Material to Device (IM2D) simulation box is the core outcome of the INTERSECT project. It is meant to provide material properties on-demand through robust and automatized workflows for advanced device modelling. In the various stages of the IM2D simulation box, data are received, processed, and stored.
In D2.6, we describe how the automated infrastructure is able to handle, store, and share data, which is the core of the IM2D data hub. We start with an introduction to the components of the IM2D box and how they interact, then we give a complete description of the data pipelines.

An essential piece of information required to perform Density Functional Theory (DFT) simulations on a material is its atomistic crystal structure. This contains information on the periodicity of the lattice, its chemical composition, and the arrangement of the atoms inside the unit cell. Up to now, we have implemented data pipelines to give access to the IM2D users materials available to almost all the major open-access materials databases, such as Materials Cloud, Materials Project, Crystallography Open Database (COD), and many more.

An important step to make this access as much universal as possible, has been the development of the OPTIMADE (Open Databases Integration for Materials Design) REST (REpresentational State Transfer) API (Application Programming Interface), which unifies the way various databases expose their data on the web.
We present our effort towards the (OPTIMADE) and the tools we help to develop to make it user-friendly and open access. Furthermore, we demonstrate how we implement queries to the OPTIMADE API within the IM2D framework.

Info & Download: F. J. dos Santos, F. Benedetto, C. Rosati, M. Bertocchi, F. Aquilante, A. Calzolari, and N. Marzari (2021): Pipelines to/from external repositories. Deliverable D2.6 of the H2020 project INTERSECT (final version as of 28/07/2021). EC grant agreement no: 814487, EPFL, Lausanne, Switzerland.

Find all the INTERSECT deliverables developed so far in our report page and subscribe to our newsletter to keep up-to-date with our project activities!

We developed a specific extension of the OSP-core (called OSP-wrapper – in this case AiiDA-wrapper) for SimPhoNy, which provides a flexible interface for the implemented ontologies. This interface controls the workflow process, facilitates the precision of the simulation results, and adjusts the inputs according to the different persona, as defined in D1.1. Furthermore, it enriches the computed data with materials scientific knowledge (i.e., metadata) stored into Resource Description Framework (RDF) triples, and it directs them towards the specific workflow routes. For the generation of RDF-triples, the third-party AllegroGraph triple store has been added to IM2D. The combination of all these features enables the semantic interoperability upscale of IM2D.

In order to meet the Application Programming Interface (API) requirements of the new GUI architecture (D2.6), an additional REpresentational State Transfer (REST) service has been developed to instantiate the Common Universal Data Structure (CUDS) objects, and to control and execute the AiiDA-wrapper itself. On the technical ground, the need for an extra REST API is motivated by the fact that the GUI is written in Java and it requires an additional interface to generate the Python-native CUDS objects. In this way, the REST API provides a seamless integration of the IM2D-frontend into GINESTRATM and a clear separation towards the remote computational services through AiiDA and SimPhoNy.

Read Deliverable 2.5, “Semantic interoperability of the automated workflows through SimPhoNy“,

Info & Download: M. Büschelberger et al. (2021): Semantic interoperability of the automated workflows through SimPhoNy. Deliverable D2.5 of the H2020 project INTERSECT (final version as of 27/07/2021). EC grant agreement no: 814487, EPFL, Lausanne, Switzerland.

Find all the INTERSECT deliverables developed so far in our report page and subscribe to our newsletter to keep up-to-date with our project activities!

Specific advancements have been made in INTERSECT with the acquisition of the required data for the various simulation steps, so that our automated infrastructure is able to handle, store, and share data, which is the core of the IM2D data hub (D2.6 Pipelines to/from external repositories).

Further advancements have been made also by implementing and integrating the European Materials Modeling Ontology (EMMO)-based semantic model in the developed INTERSECT IM2D automated workflows and Graphical User Interface, and by developing a specific extension of the OSP-core (AiiDA-wrapper) for SimPhoNy, which provides a flexible interface for the implemented ontologies (D2.5 Semantic interoperability of the automated workflows through SimPhoNy).

The previous INTERSECT-driven ontology has been actually updated to the latest EMMO version (D1.3 Report on INTERSECT developed ontologies and MODA), and our examples of user stories for both the Material-to-Device and the Device-to-Material workflows have been also improved (D1.1 Report on use cases and system requirements). 

Finally, we have worked on our Innovation Management process, and defined further key exploitable results together with the final IM2D product (D4.8 Innovation management assessment and revision). As a consequence, our INTERSECT business plan has been updated (D4.7 Business plan assessment and revision), and it’s now ready to be used beyond the project lifetime!

Check the whole list of our new project deliverables »

Abstract: INTERSECT is conceived to provide new instruments and services to the community of materials and device modeling in the form of data, codes, expertise and interoperable solutions for the development of disruptive electronics. To this end, INTERSECT aims at establishing a high-level informatics infrastructure to manage the data produced by the Interoperable Materials-To-Device (IM2D) simulation box through the interconnection of three main engine codes: Quantum ESPRESSO (QE) and SIESTA, both being software tools for quantum mechanical modeling of materials, and Ginestra^TM, for atomistic and continuum modeling of electronic devices. IM2D combines these tools to achieve a predictive level of accuracy for the performance of the actual device from first-principles quantum mechanical simulations. The AiiDA and SimPhoNy softwares are at the core of such interoperability Hub (iHub). The former is a Python infrastructure supporting different codes through plugins for automated design and implementation of complex workflows and task tracking, while capable to store the full provenance of each object in a tailored database. The latter is a Python-framework offering semantic interoperability to third party tools, such as simulation-, data-storage- and data-transformation-backends. Ontology domains in common Resource Description Framework (RDF)-formats can be installed in the core component (osp-core), so that their entities can be instantiated on a script-basis, interconnected among each other and deliver information to syntactic data structures through osp-wrappers. The connection to public repositories and to a repository of repositories (a catalogue) is handled by a gateway to the Application Programming Interface (API) known as OPTIMADE, briefly described in the present deliverable.

Within this multilevel computational framework, data and data pipeline are of paramount relevance. Most relevant definitions, formats and data schema implemented within the INTERSECT project have been described in the First Data Management Plan (FDMP), Deliverable D4.2, submitted at M7 (July 2019). The present deliverable focuses on updates and new implementations not included in the first report. In the following, we first describe the aspects related to the access of data from public repositories by means of the OPTIMADE API gateway-client though AiiDA. Furthermore, the details of interfacing SimPhoNy and Ginestra^TM have been worked out more in detail in order to semantically enrich the IM2D toolbox. By differentiating the workflow parameters into multiple degrees of difficulty, the intersection will also provide features for upscaling the Ginestra^TM– Graphical User Interface (GUI) in terms of higher flexibility and usability for operators with varying scientific background. Finally, we briefly describe the recent actions adopted to assure the security of data and code sources in the development of the IM2D code.

Info & Download: F. Aquilante, et al. (2021): Data Management Plan Assessment and Revision. D4.6 of the H2020 project INTERSECT (final version as of 29/01/2021). EC grant agreement no: 814487, CNR, Modena, Italy.

Find all the INTERSECT deliverables developed so far in our Report page, and subscribe to our newsletter to keep up-to-date with our project activities!

Abstract: The INTERSECT project is developing an industry-ready integrated, standardized, interoperable software platform called Interoperable Materials to Device (IM2D). IM2D aims at integrating some of the most used open-source materials modelling codes, Quantum ESPRESSO (QE) and SIESTA, with models and modelling software for emerging devices (Ginestra^TM) via the SimPhony infrastructure for semantic interoperability and ontologies, powered by the AiiDA workflow engine, and its data-on-demand capabilities and apps interface.

The scope of this Deliverable is to show the progress on the interoperability Hub (iHub) of IM2D platform. The iHub provides European Materials Modelling Ontology (EMMO) compliant standardized rich metadata that enable a seamless communication and integration between the different components of the IM2D platform and other external repositories and marketplaces.
Through the iHub, IM2D platform is able to connect the device level simulation to the material modelling supporting both the material-to-device and the device-to-material workflows (Fig. 1). In the case of the material-to-device mode, iHub converts the requests for material/defect data needed for device simulations into requirements for materials’ properties that are either stored or needed to be calculated by the material modeling codes (QE, SIESTA).
In the case of the device-to-material mode, the defect/material data (e.g. band-gap, defect thermal ionization energy) extracted from the simulation of electrical device characteristics will be fed into the material modelling (both codes and database) in order to identify the material atomic structure (e.g. phase) and defect characteristics. For each workflow in D1.1, we hereby identify specific classes of use stories and application cases.
Through the iHub data exchange to/from databases and processes, workflows (explained in D2.3) will be actuated, depending on the specific Ginestra^TM requests and through the syntactic interconnection to AiiDA.

Info & Download: Rosati C. et al., (2021): Interoperable Material-to-Device simulation box for disruptive electronics. Deliverable D2.4 of the H2020 project INTERSECT (final version as of 29/01/2021). EC grant agreement no: 814487, EPFL, Lausanne, Switzerland.

Find all the INTERSECT deliverables developed so far in our Report page, and subscribe to our newsletter to keep up-to-date with our project activities!

Abstract: At the core of the INTERSECT project is the Interoperable Material to Device (IM2D) simulation box for the on-demand calculation of materials properties. The syntactic infrastructure for such capability is provided by AiiDA through the availability of optimized workflows.
In this document, that updates and complements the content of deliverable D2.2 (M13), we present the AiiDA workflows for materials properties implemented as part of INTERSECT with particular focus on the features designated to provide more advanced materials properties.

AiiDA infrastructure manages the data pipeline and process workflows; Quantum ESPRESSO (QE) and SIESTA are the Density Functional Theory (DFT) engines used for the actual calculation of the materials properties. The list of implemented materials on demand includes: total energy, energy band structure, energy band gap, effective mass, dielectric function, (charged) defect formation energy, and NEB. Other advanced properties will be implemented and discussed in Deliverable D2.7 due at M37.

Within the INTERSECT project, the implemented materials on demand are made available to the GINESTRA^TM code, through AiiDA ginestra plugin (see also D2.1 and D2.4) to upscale the device-oriented GINESTRA^TM code to advanced materials properties (materials-to-device and device-to-materials interoperable pathways).

Info & Download: F. J. Dos Santos, et al. (2021): QE and SIESTA workflows for advanced materials parameters (Task 2.1.3-5). Part 1, Deliverable D2.3 of the H2020 project INTERSECT (final version as of 29/01/2021). EC grant agreement no: 814487, EPFL, Lausanne, Switzerland

Find all the INTERSECT deliverables developed so far in our Report page, and subscribe to our newsletter to keep up-to-date with our project activities!

F. J. Dos Santos, et al. (2021): QE and SIESTA workflows for advanced materials parameters (Task 2.1.3-5). Part 1, Deliverable D2.3 of the H2020 project INTERSECT (final version as of 29/01/2021). EC grant agreement no: 814487, EPFL, Lausanne, Switzerland. Download.

Rosati C. et al., (2021): Interoperable Material-to-Device simulation box for disruptive electronics. Deliverable D2.4 of the H2020 project INTERSECT (final version as of 29/01/2021). EC grant agreement no: 814487, EPFL, Lausanne, Switzerland. Download.

F. Aquilante, et al. (2021): Data Management Plan Assessment and Revision D4.6 of the H2020 project INTERSECT (final version as of 29/01/2021). EC grant agreement no: 814487, CNR, Modena, Italy. Download.

All project deliverables, MM6+1, M12+1 and M18+1 included, are available in our report section.

Abstract: During the lifetime of a project, many unforeseen or unfortunate events can occur, that can hinder the good implementation of the planned activities. It is therefore a main task for the management of the project to identify, evaluate, monitor, and mitigate the upcoming of such events, and this is done by way of a Risk assessment and mitigation plans.
In its work plan, INTERSECT identified a certain number of risks, related to scientific and technological advancement and to management of the consortium, which are reassessed in this deliverable D5.2 Risk assessment and risk-mitigation reports, output of WP 5 Management and Project Coordination (Leader CNR).
Moreover, unfortunate events did occur in the last few months in Europe and worldwide, such as the outburst of a global pandemic. This of course affected the people’s lives firstly, and their ability to work and meet secondly. Therefore, new unforeseen risks are added to the previous existing list.
A continuous commitment to update and monitor the threats and setbacks that can affect the development of the tasks for which the project is funded is taken by the management and all partners according to guidelines and tools described below.

Info & Download: V. Lunardelli, A. Calzolari, M. Di Berardo, and L. Neri (2020): Risk assessment and risk-mitigation reports. Deliverable D5.2 of the H2020 project INTERSECT (final version as of 29/07/2020). EC grant agreement no: 814487, CNR, Modena, Italy.

Find all the INTERSECT deliverables developed so far in our Report page!