Materials Modelling

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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:

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