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rsults in the form of reports

EMMC workshop on Physics-based vs data-driven models

 

The EMMC workshop on “physics-based vs data-driven models”
was run inside the conference

“Multi-scale modelling (Coupling and linking) of materials and
molecules in the 21st century: Physics-based or data-driven?”

June 11-13, 2018 at the Ångström Laboratory of Uppsala University, Uppsala, Sweden

 

 

Report on the EMMC Workshop

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The conference had the purpose to bring together two scientific communities: the more traditional modelers using and developing physics-based methods and models and those applying and creating data-based informatics models now more and more rapidly entering into materials modelling. As they represent two different schools but still solving similar problems it created continuous debate on the pros and cons of both methods but also an agreement that they will both develop together and complement each other, especially, when more and more reliable data appear and become accessible to the community. The current status of data was a frequently touched topic; should all data be open to everybody or not? How should it be organized? Do we need ontologies? Also an open EMMC session was included to discuss this current report for the European Commission.

As far as we are aware, this was the first meeting of its kind anywhere, i.e. a meeting with exactly this focus. The interest from industry was significant with participation from DCS Computing, DSM (a Dutch multinational company in the fields of health, nutrition and materials), Goodyear Dunlop Tires Operations SA (Luxembourg), Virtual Lab (Korea), Granta design (UK), Materials Design S.A.R.L (France), Solvay S.A. (big chemical company, France), Swerea KIMAB AB, Unilever Research, ACCESS e.V., Dow Benelux B.V., Noruna AB. Still on the non-academic side, the following industry-active institutes were represented: Teknova AS (Norway), Korea Institute of Energy Research (KIER), Korea Institute of Science and Technology (KIST), Helmholtz-Zentrum Geestacht and more. There were over a hundred participants from 16 countries. The audience was composed of junior and senior experts in academia and in industry as well as software developers and translators. Specialised presentations as well as expert-talks of a more tutorial character were included. Every scientific session ended with a summary of the highlights raised by speakers and audience collected by the chair-persons.

More information on the Conference and Workshop you will find on the event page!

Contact

Prof. Kersti Hermansson  –  go here

Support & Funding

This event has received funding via the EMMC-CSA Project from the European Union’s Horizon 2020
Research and Innovation Programme under Grant Agreement No 723867

and is arranged in co-operation with:  CECAM-Sweden

EU Industry Days 2019 – Report on EMMC organised session “Data for Materials and Manufacturing”

 

EU Industry Days 2019 was held from 5-6 February 2019 in Brussels. The conference focused on key industrial challenges such as sustainability, digitalisation, investment and globalisation. The event aimed to demonstrate how EU industrial policy benefits European citizens and to provide input for future policy making. There were around 1,500 participants from across Europe and beyond, including stakeholders representing industry, trade unions, national and regional authorities, and civil society.

EMMC organised a Stakeholder Session “Data for Materials and Manufacturing”. The main question to answer was, how to increase European capacity to extract knowledge from materials and manufacturing data? A huge wealth of data remains untapped within silos, unused for impacting on innovation in materials and manufacturing. A strategic approach to digitalisation is required involving stakeholders from materials, manufacturing and digital technologies: an alliance pursuing the goal of a common semantic basis ensuring access to and interoperability of data.

A report can be found below:
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Report prepared by
    

Funding

The preparation of this report was funded by the EMMC-CSA project
from the European Union‘s Horizon 2020 research and innovation programme
under Grant Agreement No 723867

EMMC – Report on IntOP2018: EMMC-CSA Workshop on Marketplaces and Interoperability

On November 6-7, 2018, the EMMC organised the “IntOP2018: EMMC-CSA Workshop on Marketplaces and Interoperability”. This workshop took place at Fraunhofer IWM in Freiburg, Germany.

The goal of the workshop is to bring together main actors developing next generation online materials science collaboration platforms including calculated and measured data repositories to foster discussions and collaboration.
For more information on the workshop – please visit the event-page!

 

Please find below the report on this workshop compiled by Gerhard Goldbeck and Alexandra Simperler (Goldbeck Consulting Limited):

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EMMC Webinar Introduction to Standards in Software Development for Beginners – Presentation & Recording

 

Presentation and Recording are available now for this  facilitation workshop, where Materials Model Software Developers and Users have been invited who would like to write simple to medium complex software and aims to provide some thought-provoking impulses to get them started.

The webinar was presented by Dr. Alex Simperler (Goldbeck Consulting)

Link Webinar-Presentation

Link Webinar Recording

More details …

The organisation of the webinar was supported
by the funded EU project EMMC-CSA, Grant Agreement No. 723867

Thus, the participation in the EMMC-Webinar was free.

 

EMMC Survey on Translation and Training for materials modelling marketplaces – outcome presentation

 

Outcome Presentation

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Objectives

• To inform the EMMC community about the ongoing MMP projects
• To collect feedback from (EMMC) Translators on MMP requirements
• To help design of the available tools and tailor online material for Translators

Preparation

• Prepared in collaboration with T&T WPs in VIMMP and MARKETPLACE projects
• Ignacio Pagonabarraga (VIMMP) and Kwang-Leong Choy (MARKETPLACE)
• EMMC WP4 team (Natalia Konchakova)

Distribution

• The survey was prepared using EUSurvey tool as a publicly-accessible document
• Sent on 03/12/2018 from Ernst-Dieter Janotka (EMMC coordination) via email
• Distributed to 651 GDPR-compliant contacts in the EMMC database
• Number of feedback received: 52 (8% is in line with previous surveys)

Funding

This work has received funding via the EMMC-CSA project
from the European Union‘s Horizon 2020 research and innovation programme
under Grant Agreement No 723867

EMMC-CSA: White paper for business models and sustainability for materials modelling software

Successful software for materials modelling has an expected lifetime of many decades. This long-term nature requires a sound legal and business foundation: the ownership of software must be clearly established and the license models need to be carefully thought through to ensure a sustainable development and maintenance of the software and impactful exploitation by both academic and industrial end-users. Different business models carefully need to be considered when developing a strategy for long term sustainability of software and sustainment of the operation.
As background, the White Paper provides an overview of materials modelling software market, considering different segmentations (by value chain and by type of modelling) and briefly discusses market dynamics. It is, however, not an extensive market analysis.
Furthermore, the fundamental aspects of software sustainability and sustainment are described, based on literature and previous reports published by the Research Data Alliance and Software Sustainability Institute. In that context, Business Models are discussed, with a detailed analysis of different Revenue Models.
Based on the above background analysis, the status of materials modelling software is presented with respect to different sustainment attributes (Users and Communities, Product Management, Software development and maintenance, Revenue Generation). The findings are based on a workshop and surveys carried out by the EMMC during 2018. Finally, the thoughts and recommendations shared by Software Owners (SWOs) during the evidence gathering are summarised.

The main findings of the White Paper are:

  • A variety of business models are used by SWOs, mostly based on a hybrid software and services approach. The revenue percentage share of services varies greatly; it is typically higher in the initial development phase of a software to enable industrial take-up.
  • 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. However, there are also exceptions, with some SWO running a successful business with a pure software (and some training etc.) focus.
  • SaaS is still in its infancy. 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.
  • There is some skepticism but also opportunity for Marketplaces. The added value of the marketplace needs to be demonstrated to SWOs as well, in particular regarding the relation to customers. A concern is that the relation could become more distant rather than closer.
  • New businesses developing services or SaaS based on proprietary software is somewhat hindered by the lack of business and licensing models between SWO and SaaS provider as SWO tend to focus on licensing to end users directly.
  • 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.
  • Working 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.
  • Government funded projects are also important to most SWOs for development.
  • Most software represented is proprietary but there are a range of involvements with open-source. There is a lot of complementarity (e.g. pre- post- processing and materials relations for open source codes) and SWOs can profit from the collaborative opportunities it brings.
  • 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.

More information on the “White paper for business models and sustainability for materials modelling software”

Also published on Zenodo: https://zenodo.org/record/2541723#.XD9CwFzdvtQ

EMMC Roadmap 2018 for Materials Modelling and Informatics

The EMMC releases the EMMC Roadmap 2018 for Materials Modelling and Informatics.

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This roadmap originated from the outcome of the EMMC International Workshop 2017 and
several  EMMC events like focused workshops, expert group meetings and surveys
by collecting views on what materials modelling developments are required in order
to respond to the application needs of the European industry.

 

Former roadmaps …

EMMC-CSA: White Paper for standards of modelling software development 2.0

thumbnail of EMMC-CSA-D5.2_M15_WEB-PUv3This EMMC-CSA White Paper provides a basis for the standards of modelling software development and addresses areas such as method description, assumptions, accuracy and limitations; testing requirements; issue resolution; version control; user documentation and continuous support and resolution of issues.
The document is based on the work already carried out in the context of the EMMC to drive the adoption of software quality measures, and to ensure sustainable implementation of this EMMC initiative. Given the high level of sophistication of each of the developments which solve particular aspects of the multi-physics/chemistry spectrum of materials modelling, the industrial usefulness of individual achievements requires integration into larger software systems. Thus, guidelines and standards are needed, which will enable the exploitation of these codes.

The major outcome are guidelines for academic software developers creating materials modelling codes. In many cases, design decisions taken at an early stage have unforeseeable consequences for many years ahead. In this context, the white paper gives academic researchers a framework, which paves the way for successful integration and industrial deployment of materials modelling. This goal is achieved by addressing a range of topics including model descriptions and software architectures, implementation, programming languages and deployment, intellectual property and license considerations, verification, testing, validation, and robustness, organization of software development, metadata, user documentation, and support.

In version 2.0 an appendix with “Online resources to development of scientific software” has been added.

More information on the  White Paper for standards of modelling software development 2.0

 

We created a FORUM which is dedicated to the “White Paper for standards of modelling software development”

Your contribution and a lively discussion is highly appreciated!

FORUM for “White Paper for standards of modelling software development”

Materials Modelling for Toxicity – 2016

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The EMMC endorses the modelling activities in the Roadmap on Toxicity: “Promoting the use of physics/chemistry-based materials modelling in assessing nanotoxicity for health and medicine”. The document was prepared by an expert group and consolidated during a meeting held in Brussels on April 19th 2016. Goal of the document is preparing an operational proposal for the next EMMC Road Map Meeting about 2018-2020 on May 20th 2016