Machine learning helps study the behavior of hydrogen in thin alumina films

In a new study just published in npj Computational Materials, Vladyslav Turlo and his group at Empa in Thun introduce a new, fast atomistic simulation technique that leverages spectroscopy data, machine learning, and molecular dynamics techniques to model how hydrogen interacts with thin alumina films manufactured through atomic layer deposition (ALD). By simulating how hydrogen is incorporated in these amorphous alumina structures, the study can help their application - for example for the inner barrier shell of a hydrogen storage container.  In the future, the technique could also help developing new membranes for hydrogen purification or gas separation. 

Nicola Marzari is named Cavendish Professor of Physics

The MARVEL Director and EPFL professor becomes the tenth physicist in history to be appointed to the prestigious chair at the University of Cambridge, previously held by the likes of James Clerk Maxwell, J J Thomson, Ernest Rutherford, William Lawrence Bragg and Nevill Mott. Marzari will take up the post in September 2026. Commenting on the appointment, Professor Mete Atatüre, Head of the Cavendish Laboratory, said that the field of electronic structure theory is now "achieving its long sought holy grail: predictive accuracy, where first-principles, quantum mechanical simulations can accurately describe the behaviour of interacting electrons and ions". 

Lenka Zdeborová among the winners of the ERC Advanced Grant

An EPFL professor and group leader in MARVEL's Pillar 2,  Machine Learning Platform for Molecules and Materials, Zdeborová has received funding for the project "Statistical physics of attention and sequence modelling with neural networks", that will leverage methods from the statistical physics of disordered systems to generate insights that can enhance the training algorithms and architecture design of future AI systems.

Giulia Galli wins the 2025 Berni J. Alder CECAM Prize

The 2025 Berni J. Alder CECAM prize has been awarded to Giulia Galli, Professor at the University of Chicago and Head of MARVEL's Scientific Advisory Board. The Prize recognizes exceptional contributions to the field of microscopic simulation of matter and is awarded every three years. It recognizes Galli's  transformative contributions to computational molecular science in the domain of novel methods for large-scale electronic structure and molecular dynamics simulations.

Webinar - FAIR tools to advance Computational Materials Science: Introducing Lhumos and the new Materials Cloud Archive

We are pleased to invite you to an upcoming webinar introducing two major platforms designed to support the computational materials science community: Lhumos, the new e-learning platform designed to support domain specific training in high-performance computing (HPC) and quantum and classical simulations of matter, and the recently upgraded Materials Cloud Archive repository. 

Another highly successful edition for the ASESMA school

Several MARVEL members contributed to the 8th African School on Electronic Structure Methods and Applications in Accra, Ghana. This edition involved 51 participants, from 17 different African countries, selected from over 170 applications. The programme included one week of theory and exercise, and one for developing projects. After eight editions the programme, that is co-sponsored by MARVEL, CECAM and ETH4D (Swiss funding scheme for collaborations with the Global South), is having a significant impact on the African scientific community, and has helped many African researchers progress in their careers. 

"From atoms to computers" summer camp at EPFL

Fifteen high school students had the opportunity to participate in the summer camp on computational materials science organized from 23 to 27 June in Lausanne, organized by MARVEL with the EPFL Education Outreach Department. For the first two days, the programme focussed on an introduction to Python programming, based both on lectures and exercises, while the last three days were dedicated respectively to exercises on cellular automata, molecular dynamics and machine learning. The programme also included visits to several computational and experimental facilities at EPFL.

Psi-k 2025 conference

Psi-k 2025 is the 7th general conference for the worldwide Psi-k community. Held every 5 years, this event is the largest worldwide in first-principles simulations. With more than 1200 participants attending the last edition, the conference is returning to Lausanne this year.  It promises to be the most exciting, defining event in the field, offering a stimulating and enjoyable atmosphere, in addition to a chance to explore the beautiful region around Lausanne and Lake Geneva.  

2-week MARVEL-ICTP College in computational materials science

This 2-week MARVEL-ICTP College in computational materials science will take place on June 1-12, 2026 at ICTP in Trieste. The event is dedicated to MARVEL PhD students and early postdocs, as well as students all around the world, with support also for those coming from emerging economies. This will be our core educational event, bringing ~200 researchers to work and live together for 2 weeks.

MARVEL final event at EPFL

On July 9-10, 2026, MARVEL final event at EPFL will close 12 years of research and activities on computational materials science. This event will be dedicated to the accomplishments of MARVEL and to the relevance of these to the industrial and technological ecosystem, inviting alumni and key players worldwide in academia and industry, SNSF review panel, scientific and industrial advisory boards, EPFL leadership, and scientific journalists.