Materials Modelling

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Yearly Archives: 2019

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.