Three priorities of data-driven development of advanced materials: Generate, Dcoument, Access and interrogate data and knowledge

Materials 2030 Roadmap draft published

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A wide range of stakeholders in Europe are elaborating a roadmap for “a strong European Materials ecosystem driving the green and digital transition”. We are pleased to have contributed together with EMMC to Part I – Advanced materials – from vision to mission and action and the cross-cutting challenges. In particular, the roadmap proposes future actions to accelerate digitalisation of materials and product innovation highlighting three priorities:
1) Generating new data and knowledge: Develop digital and innovative methodologies for generating materials data and knowledge, including modelling, characterisation, production and testing technologies
2) Documenting data and knowledge: Develop and disseminate a common (standardized) language (ontology) for data exchange and knowledge management
3) Accessing and interogating data and knowledge: Provide reliable and easy access to and interrogation of generated data/information/knowledge
for all stakeholders.

Goldbeck Consulting is involved in a range of projects supporting these actions, in particular in the areas of modelling, characterisation and ontologies.

Open Innovation Environments and their Importance in Materials Modelling and Materials Characterisation

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Together with partners from the European H2020 OYSTER Open Innovation Environment (OIE) project, we put together a White Paper with some historical context to the development of Open Innovation and make the case that OIE and similar platform technologies are key enablers of open innovation in complex research fields such as materials science. They provide possibilities for participating in a wider Innovation Network Ecosystem involving all stakeholders from citizen to corporation. Thanks to Cambridge Nanomaterials Technology for their contribution.

Digital Marketplaces and their value for the Materials Modelling Ecosystem

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We just published an overview paper of the emergence of digital marketplaces in the area of science driven industries, with a particular focus on materials modelling. Complex science and technology requires a wide range of tools and expertise, and benefits from assembling a network of skills and capabilities in an open innovation approach. Digital marketplaces are becoming crucial in orchestrating R&D that works in a complex ecosystem, ensure that a wider range of stakeholders and involved and that industry can access emerging developments from academia more readily. The paper discusses the emergence of marketplaces and e-commerce in general and provides successful examples of marketplaces in R&D outsourcing, materials expertise, data and simulations. Emerging marketplaces in materials modelling based on the EU H2020 MarketPlace and VIMMP projects are introduced.

Data background

Materials Modelling: here is to the next 10 years

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To celebrate 10 years of Goldbeck Consulting, we are pleased to launch our new look website (with many thanks to Karen Arnott!). It has been an amazing journey together with many clients and collaborators: universities and tech transfer organisations, small and large software companies, market intelligence organisations, publishers, small and large materials and pharmaceuticals companies from around the world. We are grateful for the opportunities and proud to have supported a more integrated and impactful materials modelling ecosystem, contributing to

Over the last ten years, advances in hardware, physics and data-based models, software and workflow integration have meant that industrial use is no longer a question of ‘why’ but of ‘how’ materials modelling can be used to best effect, increasing R&D efficiency and effectiveness. We look forward to the next ten years of connecting science to engineering and academia to industry, from quantum computing to digital twins.

 

Data background

Business Opportunities in Materials Modelling Software

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Looking forward to the EMMC 2021 workshop on 2-4 March, for anyone interested in the software and business aspects there is an intriguing session on Industrial Requirements to Materials Modelling Software with a talk by Kurt Stobro (Stokbro Invest) on Business opportunities for materials science software. The talk promises to “analyze how we could successfully enter the very competitive market for commercial atomic-scale modelling software and discuss some of the opportunities that exist today for new entrants”. Having contributed a number of reports on the topic, e.g. on the Materials Modelling Software Market and Business models and sustainability for materials modelling software, we will be interested in the presentation and discussions in the session.

Data background

The Nanotechnology Consortium legacy

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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

Data

Business models and sustainability for materials modelling software

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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.

Data background

Dassault Systèmes acquires COSMOlogic

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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.

Data background

IntOp2018: EMMC Workshop on Marketplaces and Interoperability

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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.

Data background

Impacts of Materials Modelling Webinar

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What is materials modelling good for?
This webinar examines the impact materials modelling makes, both on a macro-economic and organisational level. In particular, the wide range of impact types and mechanisms will be discussed, based on evidence from surveys and interviews with users. It will be argued that a much wider potential remit for modelling should be considered than is commonly done.

In the light of these impact mechanisms, ways of measuring and increasing impact are discussed. Setting and assessing impact levels is shown to be important, and in this context a maturity model will be introduced. Higher levels of maturity are associated with integration and optimisation and set the scene for modelling as a key factor impacting on digitalisation.