July 10, 2025
Artificial intelligence for advanced functional materials: Exploring current and future directions
C. Malica, K. Novoselov, A. S Barnard, S. V. Kalinin, S. R. Spurgeon, K. Reuter, M. Alducin, V. L...
July 10, 2025
Effects of colored disorder on the heat conductivity of SiGe alloys from first principles
A. Fiorentino, P. Pegolo, S. Baroni, and D. Donadio
July 10, 2025
Understanding the Irreversible Lithium Loss in Silicon Anodes Using Multi-edge X-ray Scattering Analysis
M. A. Hernandez Bertran, D. Zapata Dominguez, C. L. Berhaut, S. Tardi, A. Longo, C. J. Sahle, C...
July 10, 2025
First-principles Hubbard parameters with automated and reproducible workflows
L. Bastonero, C. Malica, E. Macke, M. Bercx, S. P. Huber, I. Timrov, and N. Marzari
July 3, 2025
FAIR Tools to Advance Computational Materials Science: Introducing Lhumos and the New Materials Cloud Archive
MaX Centre of Excellence (MaX CoE) is pleased to announce an upcoming webinar introducing two significant platforms that support the advancement of computational materials science.
July 2, 2025
MaX Participates in CASTIEL2 Communications Champions Event at BSC
MaX joined the CASTIEL2 Communications Workshop at BSC, promoting effective HPC communication and collaboration among CoEs and NCCs across Europe.
June 17, 2025
MaX CoE at PASC25 Conference
MaX CoE joined PASC25, where project coordinator Professor Molinari spoke on HPC-driven materials discovery. Her talk highlighted sustainability, open-source tools, and reproducibility as key to advancing scientific and technological innovation.
June 16, 2025
MaX at ISC High Performance 2025: Strengthening HPC Collaboration in Europe
MaX CoE was represented by its partners IT4I at the 40th edition of ISC High Performance.
June 10, 2025
SIESTA Project Celebrates 30th Anniversary with a Surprise Tribute
This year marks the 30th anniversary of the SIESTA project. To commemorate the occasion, a surprise celebration was organized during the SIESTA Advanced Workshop, paying tribute to the project’s origins and its founding members.
June 10, 2025
Advanced SIESTA Workshop: A Successful Showcase of Materials Simulation
Between 2-5 June, 2025, MaX Centre of Excellence co-organized the Advanced SIESTA Workshop in Barcelona, bringing together researchers and experts to explore machine learning, high-performance computing, and emerging applications in density functional theory.
June 10, 2025
School on Machine Learning for Molecules and Materials Research – June 2025 in Zadar, Croatia
The School on Machine Learning for Molecules and Materials Research is currently taking place in Zadar, Croatia .
May 29, 2025
SIESTA 5.4.0 Release: Enhanced QM/MM capabilities and major performance improvements
MaX is pleased to announce the release of SIESTA 5.4.0 , the second major update in the SIESTA 5 series. This version brings significant improvements in functionality, performance, and interoperability, making SIESTA more powerful and easier to use for materials science research.
May 23, 2025
MaX school: "Excited states in complex materials by MBPT methods"
From May 19–23, 2025, MaX Centre of Excellence held a school on excited states in complex materials...
May 21, 2025
SIESTA 5.2.2: From running on ARM in DEUCALION to global release through EESSI
SIESTA 5.2.2 was successfully adapted for ARM processors during the EPICURE HPC Hackathon in Braga, Portugal. Tested on the DEUCALION supercomputer, it now runs efficiently on ARM and is included in the EESSI software stack. With an EasyBuild recipe and automated benchmarking using JUBE, SIESTA is more accessible, consistent, and ready for future HPC platforms.
May 14, 2025
MaX Newsletter #8 - Enabling frontier HPC in the materials domain
Dear Readers, MaX Newsletter is read b y 800+ sub scribers across Europe. Over the past two years,...
May 5, 2025
“Voices of MaX” brings High-Performance Computing to the public
MaX Centre of Excellence (CoE) launches a new podcast series titled “Voices of MaX” , designed to...
April 28, 2025
High-pressure and high-temperature thermoelasticity of tantalum: An ab initio study
X. Gong and A. Dal Corso
April 28, 2025
Graph2Mat: universal graph to matrix conversion for electron density prediction
P. Febrer, P. B. Jørgensen, M. Pruneda, A. Garcia, and A. Bhowmik
April 28, 2025
Glassy dynamics in a glass-forming liquid: A first-principles study of toluene
F. Pabst and S. Baroni
April 28, 2025
Transport coefficients from equilibrium molecular dynamics
P. Pegolo, F. Grasselli and S. Baroni
April 25, 2025
Inspiring the next generation: Girls in ICT Day 2025
Each year, Girls in ICT Day - celebrated on the fourth Thursday of April - encourages young women...