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EMMC Workshop on Interoperability in Materials Modelling


7-8 November 2017,  St John’s Innovation Centre, Cambridge


Materials Modelling has become an essential part of research, development, engineering and upscaling of advanced materials in a wide range of industry sectors. Its success is based on a number of breakthrough and by now well established models and software tools originating from different scientific and engineering communities. Examples are Density Functional Theory, Phase Field Models and of course continuum mechanics and fluid dynamics based model. The impact of utilising these approaches has been widely documented in case studies and impact assessments. For many industrial applications, a combination of methods must be applied hence requiring more and more integration and interoperability, both in terms of software but also scientific aspects of the workflows (i.e. how the outputs from one model connect to the physics quantities of another model). Data required for and produced by simulations need to be managed and stored with appropriate metadata in order to enable their re-use and data analytics. Integration of materials modelling into the R&D enterprise in the age of Industry 4.0 requires the whole field to step back and work together on interoperability solutions that go much beyond stringing together some workflows with syntactically based scripting. It calls for interoperability solutions that are based in semantic approaches with metadata backed up by an ontology framework.

Purpose and objective of the workshop

The purpose is to discuss recent developments in interoperability approaches in materials modelling, following on from discussions at the First EMMC International Workshop (Notes from that event will be available to workshop delegates). In particular, the workshop will focus on semantic interoperability based on a future European Materials Modelling Ontology (EMMO). Definitions of some of the terms in such an ontology are the subject of a CEN Workshop Agreement.

Communication standards between models and databases will also be discussed, including initial requirements for cataloguing simulations in data repositories, and general requirements for Translation and Training components with a view to integration into future Materials Modelling Marketplaces.

EMMC is seeking support of the wider materials modelling community for the development of a European Materials Modelling Ontology as a basis for interoperability and domain specific metadata.


Representatives from the academic and industrial materials modelling community covering different types of models and applications, database repository owners and project representatives. The workshop is limited to 50-60 experts.

Draft Agenda

7th November 2017

10:00 – 10:30      Arrival, Refreshments

10:30 -10:40       Introduction to the Workshop
Gerhard Goldbeck (Goldbeck Consulting Ltd) and Adham Hashibon (Fraunhofer IWM)

Session 1: Status and requirements for interoperability

10:40 -11:00       Data and modelling integration at Dow
Hein Koelman (Dow Chemical)

11:00- 11:20       Materials Modelling and Interoperability – Siemens PLM Vision
Stijn Donders (Siemens PLM)

11:20 – 11:40      Ontology requirements for software realisation
Wolfgang Wenzel (KIT and Nanomatch)

11:40 – 12:00      Augmenting measurements data with physico-chemical simulation for a non-road machine application
Amit Bhave (CMCL Innovations)

12:00 – 12:30      Interoperability  approaches and implementations in current EU Projects
Borek Patzak (Czech Technical University; CompoSelector Project), Adham Hashibon (Fraunhofer IWM, FORCE Project), Jesper Friis (SINTEF, NanoSim Project)

12:30 – 13:30      Lunch

Session 2: Ontologies for interoperability

13:30 – 14:00      Introduction to the Industry Ontologies Foundry
Barry Smith (University of Buffalo)

14:00 – 14:45      Big Data Transforms Into Big Analysis: The Convergence of Formal Semantics & Data Science in Life Sciences
Eric Little (Osthus)

14:45 – 15:15      Ontologies and rule-based knowledge in Knowledge-Driven Optimization
Piotr Maciol (AGH University of Science and Technology, Krakow)

15:15 – 15:45      Break

15:45 – 16:15      European Materials Modelling Ontology (EMMO)
Emanuele Ghedini (University of Bologna), Adham Hashibon (Fraunhofer IWM), Jesper Friis (SINTEF), Gerhard Goldbeck (GCL), Georg Schmitz (ACCESS), Anne de Baas (EC DG RTD NMBP)

16:15 – 17:15      Interoperability Discussion and Action planning
Moderator: Gerhard Goldbeck

19:30 – 21:30      Dinner at Hilton Hotel Cambridge                           

8th November 2017

Session 3: Data and documentation

09:00 – 09:30      Materials Modelling Data and Documentation: terminology, classification and ontology towards Digital Single Market
Anne de Baas (EC DG RTD NMBP)

09:30 – 10:00      Simulation documentation with Materials Modelling data tables (MODA): portal demo
Adham Hashibon (Fraunhofer IWM)

10:00 – 10:30      NOMAD Metadata for all
Fawzi Mohamed (Fritz-Haber-Institut and NOMAD Project)

10:30 – 11:00      Coffee break

Session 4: Materials Modelling Marketplaces

11:00 – 11:30      Workflows and data integration, vision and sustainability
Nicola Marzari (EPFL)

11:30 – 12:00      On system thinking, knowledge synthesis and data-driven analytics
Katya Vladislavleva (DataStories Int.)

12:00 – 12:30      European Materials Modelling Marketplaces
Welchy Leite Cavalcanti (Fraunhofer IFAM, VIMMP Project), Adham Hashibon (Fraunhofer IWM, MarketPlace Project), Gerhard Goldbeck (GCL), Nicola Marzari (EPFL, MaterialsCloud), Sergio Lopez Lopez (SCM, Fortissimo Project)

12:30 – 13:30      Lunch

13:30 – 14:00      Connecting to infrastructure
Jörg Meyer (Steinbuch Centre for Computing, KIT)

14:00 – 14:30      Building a materials modeling marketplace: challenges for SME’s and research organisations
Didrik Pinte (Enthought)

14:30- 15:15       Panel on Materials Modelling Marketplaces including ontology, repository, workflow management, curation and sustainability
David Cebon (Granta Design), Eric Little, Katya Vladislavleva, Welchy Leite Cavalcanti, Nicola Marzari, Adham Hashibon;
Chair: Anne de Baas

15:15 – 16:00      Marketplaces Discussion and Action planning
Moderator: Adham Hashibon

16:00 – 16:15      Closing remarks
Gerhard Goldbeck, Adham Hashibon, Anne de Baas


Organisation and contact

EMMC partner Goldbeck Consulting Ltd manages the organisation of the workshop. For further information and to register your interest in participating, please contact:

Integration of Engineering and Materials Modelling with Manufacturing Intelligence

The takeover of engineering and materials modelling software company MSC Software (“a global leader in helping product manufacturers to advance their engineering methods with simulation software and services”) by Hexagon AB (“a leading metrology and manufacturing solution specialist”) was announced in early February.  It is an interesting development for a number of reasons. It is a move that looks very much aligned with realising the opportunities often associated with the terms Industry 4.0 and Smart Manufacturing. As the president and CEO of Hexagon, Ola Rollén, pronounced: “MSC represents a game-changer in our mission to deliver actionable manufacturing intelligence, taking us another step closer to realizing our smart connected factory vision in discrete manufacturing industries such as automotive and aerospace. We can now leverage the data our MI division is generating to improve design choices and processes upstream in the workflow. 

It also clearly shows that modelling and simulation, from the part down to the material, has a big part to play in delivering on the promises of smart manufacturing. Finally, it looks lie European corporations in particular are ready to invest in this sector. The acquisition of MSC Software by Hexagon AB for $834 m follows that of the US company Accelrys (now Biovia) by the French Dassault Systemes for $750m and  major acquisitions by Siemens PLM including that of CD-adapco for $970m and of Mentor Graphics $4.5b (“a leader in electronic design automation software”). It demonstrates Europe’s strength and vision for the “digital industrial enterprise” (Siemens), i.e. informatics, modelling and simulation spanning research, development and manufacturing  across the discrete and processing industries.




The scientific software industry

We have published a report which was prepared thanks to support by Durham University. It provides an overview of the scientific software industry, with a particular emphasis on materials modelling and discussed the following topics:

  1. The structure of the software industry.
  2. Requirements for software development: in-house and through collaboration.
  3. Routes to market for scientific software, e.g. via software houses or direct licensing into specific industries.
  4. Commercialisation requirements: standards, IP ownership, licensing schemes.
  5. Warranty and liability issues.

Metadata and Interoperability in Materials Modelling

On Thursday, 10 March 2016, the European Materials Modelling community held a workshop to discuss metadata and interoperability in materials modelling. The following overview is based on an introduction provided by Adham Hashibon (Fraunhofer IWM).

The purpose of the meeting was to discuss a holistic view on materials modelling data, recognising the universal structure of all models ( Physics Equations (PE) and Material Relations (MR)). It was shown how all basic elements of materials modelling can be represented in a four chapter organisation, the so-called MODA. Such a universal structure will allow a more focused interpretation of modelling information.

The question addressed in the meeting  was how to represent knowledge and not just a collection of raw data (numbers). The metadata extracted by means of these MODA are used to establish interoperability between different types of models and between models and data.

The interoperability is achieved by a fundamental open metadata schema that is based on the elements of material modelling. Starting from this fundamental scheme, means to achieve both syntactic and semantic interoperability were discussed and how these can be further extended to achieve a more global, cross domain level of interoperability. This metadata schema is capable of providing a channel to link different specific domain standards. The schema is not intended to replace existing specific standards, but is rather intended to harmoniously integrate with, and augment existing domain and implementation specific standards of data. The schema is therefore providing for new fundamental interoperability avenues.

The proposed modelling element structures and metadata schema are neutral to any implementation in specific computer programming languages or formal mark-up schemes and also not bound to any specific data file format. Nevertheless, specific examples of implementations of the specification of the schema in both simple language (MODA) and the more formal mark-up languages such as YAML and JSON were presented. Additionally, it was shown that widely endorsed HDF5 based file formats, with their associated simple hierarchical data model can implement the data schema rapidly and efficiently.

The underlying fundamental open schema is further supported by a basic syntactic layer that provides common universal basic attributes (CUBA) defining a set of internally constrained materials modelling vocabulary. The semantics used for the CUBA are further elaborated in the schema allowing machine interpretations so that translations to other domain specific syntaxes and standards are seamless. This is achieved by incorporating a semantic level augmenting the e-CUBA with a common universal data structure (e-CUDS) that provides a neutral representation of the computational metadata including elements from the user case description. In essence, the e-CUDS provide the open semantic based metadata schema and the e-CUBA provide a common language to bridge the nomenclature gap between specific domains and communities.

It was shown that the MODA together with the e-CUDS and e-CUBA allow for a representation of the computational metadata of all models, including electronic, atomistic, mesoscopic and continuum models.

The workshop concluded with a series of challenges presented from the engineering, manufacturers and software owner view points. A particular case example of delamination was posed and answered by a formal representation within the schema presented.

Towards a Roadmap for Engineering & Upscaling

Enginering & Upscaling is any activity that is required to take a technology to Technology Readiness Levels (TRLs) required for commercial products in the relevant markets.

Fragmentation in Europe is seen as a key barrier to fulfilling the potential of engineering and upscaling in industry and a barrier to the uptake of promising results of collaborative research projects funded under the FP7 programme.

In 2014, the European Commission RTD Unit in “Advanced Materials and Nanotechnologies” therefore launched a cluster initiative with the following aims.

  • Probe current activities for completeness and identify gaps.
  • Help projects to support their individual and common innovation and exploitation activities.
  • Identify obstacles to engineering & upscaling and pathways to overcome them.
  • Support policy making.

With support from Goldbeck Consulting and Cambridge Nanomaterials Technology a survey of more than 100 projects included in the Cluster was conducted in 2014 and a workshop was held in February 2015 in Brussels.

Towards a Roadmap for Engineering and Upscaling,a discussion document of key topics for Engineering & Upscaling has now been published. It summarises findings from the Cluster survey and workshop and identifies barriers, requirements and potential actions in the following areas:

  • Characterisation and testing for engineering and upscaling
  • Pilot lines and manufacturing/processing facilities
  • Modelling and Simulation
  • Life Cycle Analysis
  • Standards, Certification and Regulatory approval
  • Management of the emerging product towards commercialisation
  • Funding and Financing
  • Brokerage and infrastructure supporting industry and academia relationship.

Success Stories of eminent research in ab-­initio calculations

A nice collection of success stories of ab-initio calculations in a range of applications from materials to biochemistry is available in the April 2014 Scientific Highlight published by the Psi-k community.

These success stories are complementary evidence of the wide ranging impact of the field described in my reports on Industry interactions of the Psi-k network as well as the Economic impact of molecular modelling.


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