Software

About the manifold of aspects that are needed for the deployment of high-quality and successful modelling software ...

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.

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Highlights

FA Software Annual Meeting 2025

MAY 19, 14:00 | Join us for the upcoming FA meeting to learn about our current activities and contribute to our future direction

EMMC 2025 - 5th EMMC International Workshop

FA Software hosted Session 4 - AI driven software and digital infrastructures design and performance with speakers from Austria and France

Objectives

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

Scientific:

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

Algorithmic:

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

Leadership team:

Ilian Todorov (UKRI – STFC, United Kingdom), Natalia Bedoya- Martinez (MCL, AT), Christoph Kloss (DCS-Computing, AT)

Chair: Ilian Todorov

Co-Chairs: Natalia Bedoya- Martinez