The “Workshop on Interoperability in Materials Modelling” took place in Cambridge on November 7-8, 2017 and presented a wide range of stakeholder communities, including academic and commercial materials modelling software owners, manufacturing industry , modellers covering different types of models and applications, repository owners , academic and commercial data and science/informatics software owners/consultants . It also brought together a number of current EU projects, the three DGCNECT COEs in the materials modelling field (NOMAD, MAX, E-CAM) and EUDAT .
The objective of the workshop was for EMMC to seek the support of and endorsement by the wider materials modelling community for the European Materials Modelling Ontology (EMMO). EMMC is also gathering requirements and outlining plans for interoperability between data repositories and marketplaces.
The major outcome of the workshop was the wide agreement on the need for ontologies in materials modelling. Moreover, there was a call for an integrated effort to develop ontologies for the whole field, including materials characterisation and modelling all the way to chemicals and materials development in industry. Such a development is regarded as key to success in digitalisation. The draft EMMO was well received and its current development was widely endorsed. The status, requirements, expectations, benefits, as well as potential pitfalls of ontologies were discussed in detail. The need for a common semantic basis and hence ontologies that drive the marketplace platform that will link all stakeholders (providers and buyers) and integrate translation and decision support was highlighted. There is good evidence that the Use of the RoMM terminology during communication about modelling and simulation is spreading well beyond EU projects. Finally, there is good evidence that the Documentation of simulations using MODA is now widely endorsed and is supporting communication and the development of the MODA portal.
In the Data Management Plan you have to assess whether the investment to store the data balances the return on investment that the reuse of the data can give. If that assessment is positive, the data storage has to be managed. If so you have to assess whether the data are or can be made FAIR (findable, accessible, interoperable and reusable).
You should consider not only the EC requirements and indications, but also your own institutes policies and recommendations. Last but not least the data management within and after the project is to be described.
This template is provided with the collaboration of the European Funding Division of Warrant Group Srl, within PARTIAL-PGMs project GA n. 686086.
The Commission published
Deadline for the applications is 9 April 2018.
A separate call will be organised for participation in the European AI Alliance through an online platform.
Modelling and simulation of large molecules: can we disentangle time- and length-scales?
Tuesday, 20 February 2018
Giulio Natta conference room
Building 6, Piazza Leonardo da Vinci 32 – 20133 Milano
Politecnico di Milano
The European funded project EMMC-CSA was represented by our colleague Luca Bergamasco (Politecnico di Torino) who gave a talk on European Materials Modelling Council – EMMC.
Schedule / Presentations
14:00-14:15: Greetings and introduction
14:15-14:45: Martin J. Field (Institut de Biologie Structurale, Grenoble)
14:45-15:15: Luca Muccioli (Università di Bologna)
15:15-15:45: Raffaello Potestio (Università di Trento)
Multi-scale approaches to the study of topological self-entanglement in biopolymers
16:15-16:45: Paola Carbone (University of Manchester)
Towards the understanding of the mechanism of ions permeation through graphene oxide membranes
16:45-17:15: Fabio Ganazzoli (Politecnico di Milano)
17:15-17:45: Luca Bergamasco (Politecnico di Torino)
The workshop has been organized within the MODSIM project of the Subcommittee on Polymer Terminology, which is part of the Polymer Division of IUPAC. The aim of the MODSIM project is establish a consensus around the technical terms used in modeling and simulation of polymers and related materials.
The organizers acknowledge also the PRIN 2015 project “Molecular organization in organic thin films via computer simulation of their fabrication processes” (2015XJA9NT).
New Insights into Materials Modelling in EC LEIT-NMBP by the EMMC!
- The European Materials Modelling Council (EMMC)
- Concepts, vocabulary and classification of models, workflow descriptions (RoMM VI)
- CEN-CENELEC standard on taxonomy
- European Materials Modelling Ontology
- Requirements on descriptions in LEIT-NMBP proposals
You are welcome to comment on the vision in the user forum.
Within the first horizontal workshop – also called EMMC International Workshop 2017 (Vienna, April 5-7, 2017) – one plenary presentation and three discussion sessions have been organised by members of EMMC-CSA WP2 – Interoperability and Integration.
The plenary presentation was given by Emanuele Ghedini, University of Bologna, Italy, entitled: MODA, a common ground for MOdeling DAta generalization: introduction, use case and possible improvements. The three session topics were:
- Vocabulary and taxonomy for improved community integration, communication and interoperability (Session2)
- Ontologies and metadata schema and their implementations (Session 5)
- Pragmatic approaches to interoperability: implementations, realisations and scenarios of practical relevance (Session 8)
Discussion Notes were prepared and circulated to all participants in advance of the workshop. The questions in the Discussion Notes were also circulated via an online survey, enabling stakeholder feedback before and following the workshop.
The document provides an overview of the WP2 sessions and the feedback received from stakeholders answering the survey. Recommendations for the next edition of the EMMC Roadmap are given.
The Interoperability and Repositories Advisory Group (IRAG) has been formed and a Charter for the work of the group drawn up and discussed with members.
The Charter document is the subject of this deliverable.
The EMMC, supported by the EMMC-CSA Project, aims to strengthen the integration of the field of materials modelling across its many sub-disciplines. It is recognised that integration will be strongly aided by establishing a common vocabulary and terminology, and a standardised classification of materials models and related metadata. Also, in order to facilitate a more efficient and effective way of carrying out materials modelling and developing the necessary software, the EMMC supports efforts to achieve interoperability and develop an open simulation platform, i.e. an environment which provides open standards for integration and interoperability of materials models. Furthermore, it is recognised that data, be it experimental or modelling derived, form a key part of materials modelling workflows and provide the crucial link between modelling and experimentation. Therefore, the integration with data repositories and achieving interoperability with repository systems is equally crucial in order to guarantee industrial impact.
- Review, analyse, provide feedback and make recommendations regarding updates to the Review of Materials Modelling including the MODA.
- Review, analyse, provide feedback and make recommendations regarding the metadata, interoperability standards and open simulation platform design proposed by the EMMC CSA.
- Review, analyse, provide feedback and make recommendations regarding the design requirements for concerted interoperable databases for materials modelling data covering all relevant models, all industrial application fields and all materials and all databases etc.
- Build collaborations and interactions with national and international standards organizations such as DIN, IUPAC, ISO, ASM and NIST.
Charter of the EMMC Interoperability and Repositories Advisory Group (IRAG)
Version V4, May 9 2018
Materials science and engineering is experiencing a major drive towards a stronger integration of data, models, and experiments into advanced workflows for the design of materials targeting specific industrial needs. The EMMC, supported by the EMMC-CSA Project, engages in actions that promote, enable, and strengthen such integration of materials modelling across its many sub-disciplines. Integration is strongly aided by establishing a common “language” based on ontologies covering various communities and sub-disciplines. Ontology facilitates a common understanding of a domain, provides a reference terminology, and a standardised classification of materials models and related metadata.
Also, in order to facilitate a more efficient and effective way of carrying out materials modelling workflows and developing the necessary software, the EMMC supports efforts to achieve interoperability of materials models and by establishing open standards for the integration of different codes, referred to as the Open Simulation Platform (OSP).
OSP requires standards for the basic communication (metadata) between the varieties of models and software tools, supplemented by a standardised file exchange. The communication and file exchange standards can then be used to develop an open simulation platform. The platform in this context essentially is understood as the tool orchestrating different codes from different vendors, but it does not contain the codes themselves. The “Open” in “Open Platforms” does not refer to “free” integrated tools, nor to open source software, but rather to the openness of the metadata, which is a prerequisite for integration.
Furthermore, it is recognised that data, be it experimental or modelling derived, form a key part of materials modelling workflows and provide the crucial link between modelling and experimentation. Therefore, the integration with data repositories and achieving interoperability with repository systems is equally crucial in order to guarantee industrial impact.
- Review, analyse, provide feedback and make recommendations regarding:
- Updates to the Review of Materials Modelling including the MODA templates.
- Materials modelling taxonomy, ontology and interoperability standards.
- Open Simulation Platform “reference designs”, i.e. guidance and implementation examples for data formats and software wrappers which are compatible with EMMO.
- Design requirements for concerted interoperable databases for materials modelling data covering all relevant models, all industrial application fields and all materials and all databases etc.
- Build collaborations and interactions with national and international standards organizations such as CEN, IUPAC, ISO, ASM and NIST.
- Provide help to current and new research projects in putting together accurate MODA for their projects (including the MODA online portal).
- Provide advice and guidance regarding the development of Materials Modelling Marketplaces to achieve common interoperability and promote a common Marketplace for Europe.
IRAG should represent all different types of materials modelling, modelling software, data providers and repositories, translation and industrial applications.
- Materials Modelling Terminology, Classification and Metadata (incl MODA)
- European Materials Modelling Ontology (EMMO) for semantic interoperability
- Open Simulation Platform (OSP) enabling the integration of all types of models on the basis of EMMO.
- Community requirements for common Materials Modelling Marketplace providing modelling, data, and collaboration services to all stakeholders
- Community requirements for concerted interoperable databases for materials modelling data
- Promote and provide guidelines for sharing information in the different subfields so that a catalogue can be built of available data for all industrial application fields and materials and models in the repositories scattered across Europe building on top what already exists.
- Discuss and propose solutions to barriers against sharing and collaboration: help the EMMC to out through the barriers of various sub-communities.
Governance and structure of IRAG
- IRAG membership is subject to invitation by the EMMC OMB (Organisational Management Board)
- EMMC-CSA participants are not IRAG members
- Membership should cover all stakeholders
- IRAG members may propose new members to the EMMC OMB
Leadership and management
IRAG is run by a leadership team with support of EMMC-CSA members (acting as Secretariat). A leadership team will be chosen by IRAG members on an annual basis.
Tasks for the leadership team are:
- Support communication between EMMC and IRAG members
- Support IRAG workshops
- Support communication with European Commission and other external bodies
- Represent the EMMC IRAG and its objectives at external event and conferences
Communication within IRAG
A collaboration environment for IRAG members is available on the EMMC Forum.
Interactions between IRAG and EMMC-CSA
Regular interactions are facilitated by
• Online calls
• IRAG groups on EMMC Forum on emmc.info
In addition, physical meetings focussed on the issues of IRAG are planned annually.
EMMC-CSA project has received funding from the European Union’s Horizon 2020 research and innovation programme, under Grant Agreement No.723867.