AiiDAlab: A software to accelerate research

The AiiDAlab software was originally developed to simplify computer simulations in materials science. In a new paper in Digital Discovery, a  team of MARVEL researchers at Empa and PSI have now demonstrated that it is also highly useful in a number of other applications, ranging from the simulation of the Earth’s atmosphere to battery development. At Empa, for example, atmospheric transport simulations controlled by AiiDAlab are being used to quantify Swiss and European greenhouse gas emissions from atmospheric measurements. Empa also uses AiiDAlab for the automated characterization of batteries, where it can coordinate not only simulations but also the execution and analysis of experiments.

Unlocking the Magnetic Landscape of 2D Materials

In a study just published in ACS Nano, MARVEL researchers  systematically analyzed hundreds of atomically thin materials to understand how magnetism emerges and stabilizes at the nanoscale. Predicting the magnetic behavior of 2D materials is challenging because they often exhibit complex energy landscapes with multiple local minima, meaning a single material can settle into many competing magnetic states. To tackle this, the team developed an automated computational approach designed to explore this complexity more thoroughly than conventional methods. Among the most exciting results is the discovery of 12 new half-metals—materials that conduct electrons of one spin type while blocking the other. Such behavior is highly sought after in spintronics, an emerging technology that aims to use electron spin, rather than charge, to process and store information more efficiently. These materials could form the basis of faster, lower-power electronic devices.

On the trail of the missing hydrogen atoms

To simulate the properties of materials, researchers use crystal structures of materials stored in databases. Often, however, these lack the positions of the hydrogen atoms. MARVEL researchers at the Paul Scherrer Institute PSI have now trained an artificial intelligence system to reconstruct these positions very quickly and efficiently. Their new method, called XtalPaint, will make it possible to simulate materials more accurately for a variety of applications: from efficient hydrogen storage to new batteries.

A highly successful materials simulation college in Trieste

The two-week college on “Materials Simulations in the Age of AI” aimed to bring together graduate students and early-career researchers from all over the world to learn and explore the state-of-the-art in computational materials science in the era of AI, and to forge the next generation of researchers in the field. It was organized by the Abdus Salam International Centre for Theoretical Physics (ICTP) and NCCR-MARVEL. The slides and lecture recordings are available online. 

MARVEL Fest: party-ing away

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. Discover the preliminary program of July 9.

CECAM-MARVEL Mary Ann Mansigh series: Transgressing boundaries — Erwin Schrödinger and the challenges of scientific biography

CECAM and MARVEL present a new event in our Mary Ann Mansigh Conversation series. In a discussion with Dr Magdalena Gronau, chemist, and Martin Gronau, classicist and scholar of ancient studies,  both at the Leibniz Centre for Literary and Cultural Research in Berlin, drawing on previously unexamined sources, we will reassess controversy surrounding Erwin Schrödinger’s private relationships and offers a new perspective on his complex personal life, taking into account the viewpoints of his female partners, whose voices have remained largely unheard.

Webinar: How can AI unlock innovation in Advanced Materials?

We invite you to join this webinar to discover "How can AI unlock innovation in Advanced Materials". Drawing on recent work in the European Scientific Advice Mechanism, the expert panel will set out the opportunities of AI and other digital technologies in transforming innovation in Advanced Materials. Among the panel members, meet Prof. Nicola Marzari, director of NCCR MARVEL. 

CECAM workshop "MatOSC: shaping together a future EOSC node for Materials"

The "MatOSC: shaping together a future EOSC node for Materials" workshop will take place in Lausanne, 13th-14th July, at CECAM headquarters. The event will be in person and over two half-days, from lunchtime to lunchtime. MatOSC is a project to prepare a future thematic node for Materials in the European Open Science Cloud (EOSC). MatOSC aims to act as the EOSC thematic entry point for materials science, turning today's fragmented landscape of discipline-, technique-, and country-specific materials data initiatives into a coherent, discoverable, and reusable European system of systems. This open event aims to gather prospective providers and users of such a node, to collect needs, identify potential offerings and discuss possible use cases.