On January 27, 2026, researchers from European Centres of Excellence (CoEs) met in Krakow during HiPEAC 2026 for the workshop “Rethinking Scientific Applications for Exascale
MaX researchers developed machine-learned potentials capable of tracking oxidation states in materials, enabling accurate modelling of redox processes in Li-ion cathodes and other technologically relevant
We are excited to announce the release of SIESTA 5.4.2, the second point release of the SIESTA 5.4 series. This update introduces targeted improvements in
On January 27, the Centres of Excellence will meet at HiPEAC 2026 to discuss HPC and Quantum applications for next-generation architectures, fostering collaboration within the
Automated workflows predict electronic correlations for high-throughput materials design with HPC-enabled DFPT calculations. Application sectors: Energy storage, Materials design, Computational chemistry. Keywords: DFT+U+V, Hubbard parameters,
MaX is pleased to share that Professor Nicola Marzari, long-standing MaX partner and leading figure in computational materials science, has been awarded the 2025 Feynman
From 16 to 21 November 2025, MaX Centre of Excellence was presented at SC25 – the International Supercomputing Conference, held this year in St. Louis,
From 17 to 21 November 2025, MaX Centre of Excellence, together with the Catalan Institute of Nanoscience and Nanotechnology (ICN2) and CECAM, hosted the SIESTA
A novel machine learning approach reduces DFT computation time while accurately predicting electron densities for molecular and periodic systems. Applications: Materials discovery, Computational chemistry, Energy
From 3 to 7 November 2025, Sorbonne Université in Paris hosted the workshop “Materials Science from First Principles: Materials Scientist Toolbox 2025”, co-organised by HANAMI
At the Materials Science from First Principles: Materials Scientist Toolbox workshop (3–7 November 2025, Sorbonne University, Paris), MaX partners Prof. Pablo Ordejón and Dr. Anthoni
Nicola Marzari, a leading figure in computational materials science and a long-standing member of the MaX Centre of Excellence, has been honoured by the American