HomeFocus Areas

European researchers are world leaders in the successful development and implementation of methods for computational materials science, especially in the field of electronic structure theory. However, the application of this scientific accomplishment in industrial R&D has not yet played out to its fullest extent, worldwide, but especially in Europe. There are two sides to this transfer. Industrial scientists and engineers must be provided with the best and most useful software tools. On the other hand, software tools should be developed with industrial applications in mind.

The main purpose of this Focus Area is on motivating, facilitating, and promoting the transfer of software for computational materials science into ready-to-use tools for industry, and on providing a forum especially for industrial end users to express their evolving requirements for materials modelling software.


This Focus Area addresses the manifold of aspects that are needed for the deployment of high-quality and successful modelling software. These aspects include:


  • Types of materials, e.g. metals, alloys, ceramics, glass, organic polymers, fluids
  • Types of materials properties, e.g. thermo-mechanical, electronic, optic, magnetic, catalytic, electrochemical, rheological
  • Level of theory, e.g. ab initio, semi-empirical, interatomic potentials (forcefields), continuum


  • Types of numerical solvers
  • Basis sets in ab initio methods
  • Types of interatomic potentials or forcefields
  • Types of statistical methods, e.g. molecular dynamics, Monte Carlo
  • Neural networks
  • Kernel ridge regression

Information technology:

  • Programming language
  • Parallelization
  • Modularity
  • Interoperability
  • Performance

Ownership and licensing, legal issues:

  • Academic
  • Commercial
  • Copyright
  • Open source
  • Licensing scheme

Validation and Verification:

  • Definition of validation and verification protocols
  • Round robin tests

Distribution, documentation, and training:

  • Who and how is the software promoted?
  • How is the distribution handled?
  • Who provides training?

Maintenance and support:

  • Who maintains and supports the software over decades?

Leading Team

Provisional Chair: Volker Eyert (Materials Design, France)

Provisional Co-Chairs: Stijn Donders (Siemens Digital Industries Software, Belgium), Ilian Todorov (UKRI - STFC, United Kingdom)



Regular Focus Area Software Meetings


May 16, 2022 / Presentation                            Nov 25, 2021 / Presentation                               Nov 26, 2020 / Presentation 

Task Groups

Related activities

European Materials Modelling Council
Silversquare Stéphanie
Avenue Louise 54
1050 Brussels
CBE no: 0731 621 312