Context

The Institut Laue-Langevin (ILL), situated in Grenoble, France, is Europe's leading research facility for scientific research using neutrons. Every year, we host over 2000 visits by scientists, who come to the Institute to carry out world-class research.

The ILL's Scientific Computing group (CS) develops and maintains software tools for data reduction, analysis, and atomistic simulations. These tools are grouped together on a numerical platform which integrates Classical Molecular Dynamics and first-principles simulation packages (Ab-initio, DFT); the simulations are performed on a high-performance computing (HPC) cluster.

As part of the ILL's Science Strategy, the CS Group is involved in providing scientists with state-of-the-art numerical tools, incorporating in particular new approaches based on artificial intelligence. In the same context, a number of issues of high societal interest have been identified, one of which relates to batteries: the IL...