Materials Modelling

Home » Articles posted by Gerhard Goldbeck

Author Archives: Gerhard Goldbeck

European Materials & Modelling Ontology (EMMO) Release

The much anticipated release of EMMO is now available under a Creative Commons licence.

EMMO is a multidisciplinary effort to develop a standard representational framework (the ontology) based on physical sciences, materials modelling knowledge, analytical philosophy and information and communication technologies. EMMO is designed to be able to represent the complex multiscale nature of chemicals and materials, multiple perspectives on those and of course all types of models, represented in line with a previously established standard for materials modelling terminology and classification (CWA 17284). Properties of materials are strictly related to measurements, in line with ISO standards.  Quantum Mechanics representations cover the two major interpretations: Copenhagen and de Broglie-Bohm. All relations in the ontology are based on just four primitives: taxonomy (is-a relations), set-theory (membership), mereotopology (parthood and connections), and semiotics (representations, properties).

EMMO is ready to drive the integration of heterogeneous data sources, interoperability of modelling, integrated digital marketplaces and digitalisation of R&D. It is already being applied in a number of European projects (e.g. SimDome).

For further information there are resources on the EMMC website (note that registration may be required) which will be further updated with recordings of a recent EMMO Training workshop.  For reference, bookmark EMMO.tech or contact us via email.

Acknowledgement: EMMO is a result of the EMMC-CSA project which has received funding from the European Union‘s Horizon 2020 research and innovation programme under Grant Agreement No 723867.

Horizon 2020: New Centres of Excellence

The European Commission announced today an investment of €195 million via the Horizon 2020 programme in setting up and developing 13 new ‘centres of excellence’ in seven Member States, helping to boost research and innovation performance and inspiring the scientific community to develop new products and processes in tandem with leading scientific institutes from all over Europe.

We are pleased to see the new centres include ENSEMBLE3, which will focus on research excellence and innovation performance in the area of crystal growth-based technologies, novel functional materials with innovative electromagnetic properties, and applications in nanophotonics, optoelectronics and medicine.

Goldbeck Consulting supported ENSEMBLEin developing a Business Plan for the new centre and is looking forward to its fruitful implementation. Congratulations to Prof Dorota Pawlak and her team!

The Nanotechnology Consortium legacy

I am always  happy to see the strong innovation legacy of the Nanotechnology Consortium that I ran from 2004-2010 grow in the Materials Studio releases. The leading edge tools that the Consortium progressed from an academic code to a commercial release include ONETEP (linear scaling DFT), QMERA (coupled electronic-atomistic modelling) as well as the new GULP (atomistic modelling incl reactive forcefield) and DFTB+ (fast, tight binding based DFT). All have been further enhanced and by now are clearly a core part of the Dassault Systemès discrete modelling package. Particularly pleasing is the recent release of the reaction Kinetic Monte Carlo module Kinetix for the general public, about 10 years after it became available to Nanotechnology Consortium members. As other Reaction Kinetic MC tools have moved from academia to a wider industry use (see e.g. Zacros) it is clear that the Nanotech Consortium and all companies that supported it were leading the innovation. I am curious to see where the next wave of Dassault Systemès innovation in materials modelling is going to come from, as sadly the time of consortia seems to be over.

Gerhard Goldbeck

Business models and sustainability for materials modelling software

We recently published a White Paper on Materials Modelling Software Business. Key findings are:

  • A variety of business models are identified, mostly based on a hybrid software and services approach. Software sales as well as subscription licenses in combination with a range of services (from initial implementation to contract research) are the predominant revenue mix.
  • Services play a significant role, with income ranging from 20-80% in many cases. Target software to services ratio is in the range of 70-80 / 30-20. Services are not as scalable but a substantial amount seems required due to the complexity of the software and science.
  • Software as a Service (SaaS) is still in its infancy in the materials modelling field. Ways of overcoming industry reservations with SaaS (e.g. security concerns) should be found since SaaS can greatly reduce software maintenance costs and provide a faster route for new features to get to users. Also, SaaS would help to reach small and medium enterprises.
  • New businesses developing services or SaaS based on proprietary software is somewhat hindered by the lack of business and licensing models between Software Owners and SaaS provider.
  • There is opportunity for Materials Modelling Marketplaces but also reservations in particular regarding customer relations.
  • Working closely with customers (via services and consortia etc.) is important to uncover why they are using your software and what it takes to retain them as well as to fund new developments.
  • Sustainability of software requires a change in education and better recognition of the persons in charge. Lifecycle of software requires substantial rethinking and a vision for the future as software’s age reaches decades.
  • It is important to engage with the academic community, find ways to make software engineering more exciting and bring in new standards to make software sustainable and maintainable.

The full White Paper is available via EMMC or Zenodo. The work was funded by the EU H2020 project EMMC-CSA, Grant Agreement No 723867.

Dassault Systèmes acquires COSMOlogic

The acquisition of COSMOlogic by Dassault Systèmes adds to the continuing integration of specialised providers of chemistry and materials modelling technologies into larger corporations. Other examples include the acquisition of QuantumWise by Synopsys and e-Xstream by MSC software. As the announcement states, COSMOlogic is about “Accurate Predictive Thermodynamics Modeling“. Why is this interesting for industry?

The design and optimisation of chemicals, materials and processes relies on reliable and robust property data for increasingly complex systems.  Predictive modelling creates value basically in two ways: support innovation by means of insights and deeper understanding and predict properties of chemicals and materials that are otherwise hard or costly to get. COSMOlogic offers in particular the latter: reliable, robust data that can be used to design and optimise systems such as chemical processes, as for example demonstrated in a case study on Identification of Solvents for Extractive Distillation.

In fact, similar arguments could be made for the other acquisition success stories. E-Xstream provides properties of composites at the detailed material level that are required to design and optimise manufacturing and products. QuantumWise enables not only insights but also advanced electronic material data required to in next generation TCAD. It will be interesting to see how integration story continues.

Towards a Digital Materials Alliance for European industry

Goldbeck Consulting is pleased to organise a session at the the EU Industry Days, 5/6 February 2019, the flagship EU event on industrial policy. The conference will include various sessions organised by different Commission departments and industrial stakeholders. High profile industry speakers will attend the event with the purpose of influencing and inspiring future industry leaders, and prompting discussion and debate amongst different audience categories.

The session on Digital Materials will take place on 6 February and discuss a range of questions including

  • How to increase European manufacturing and process industry capacity to extract knowledge from data?
  • How to support leadership by digital transformation of data into knowledge?
  • What actions are proposed for a common semantic knowledge base in materials?
  • How can efforts to build ontologies in various domains of materials and manufacturing be combined for best effect?
  • How to achieve that manufacturing companies remain competitive (new products, high-added value) on the basis of knowledge extracted from wide-spanning data sets?
  • How to promote European benefits from data management, standardised documentation enabling interoperability and linking tools for enriching and enhancing the usability of data?

The session will feature contributions from a range of experts including:

  • Martin Winter, Innovation Manager, Cefic Innovation, Advisory Group & Digital Technologies, European Chemical Industry Council.
  • Riikka Virkkunen, VTT Digitalising Industries Manager, EFFRA board member.
  • Ulrike Sattler, Professor of Computer Science, University of Manchester.
  • Tim Dahmen, Team Leader, German Research Centre for Artificial Intelligence, Co-author of https://www. dgm.de/medien/print-medien/strategiepapier-digitale-transformation/
  • Hedi Karray, INP Toulouse, Industrial Ontologies Foundry

Registration for the conference is free.

IntOp2018: EMMC Workshop on Marketplaces and Interoperability

Join peers from a wide range of backgrounds sharing an interest in materials digitalisation, from digital online marketplaces for materials modelling to interoperability and ontologies at IntOp2018, organised by the European Materials Modelling Council (EMMC) on 6-7 November in Freiburg im Breisgau, Germany.

Materials Modelling Marketplaces are next generation systems integrating tangible and intangible materials model components to support enhanced innovation. These digital marketplace take advantage of recent advances in information technologies to establish online innovation platforms to explore, learn, and create advanced materials modelling solutions covering all models and domains.

Wider interoperability across models and data is key to enhanced integration, marketplace and digitalisation. It requires agreement based on ontologies for materials,  including characterisation, modelling, processing of materials as well as data, models and services.

The workshop will discuss the establishment of a digital single marketplace as innovation hub for the advancements of materials based industries. The workshop addresses both key technological and organisational human capital gaps. 

The EMMC is seeking support of the entire community for the establishment of common standards for access to all online materials modelling resources including data repositories of materials properties, online modelling workflows, translation, education and training services.

The workshop will also host a kickoff session for the International Materials Ontology Interest Group led by the EMMC.

For further details and registration, see the EMMC website.