Empa and PSI Researchers Advance Scientific Workflow Automation with AiiDAlab Platform

Empa scientist Carlo Pignedoli, one of the AiiDAlab’s developers. Image: Alessandro Della Bella / CSCS

(IN BRIEF) Empa and Paul Scherrer Institute researchers have expanded the capabilities of the AiiDAlab software platform beyond materials science into fields including battery research, atmospheric science, and experimental data analysis. Originally designed to simplify scientific simulations through an intuitive graphical interface, AiiDAlab now automates complex computational workflows and supports both simulations and laboratory experiments. The platform is being used to study greenhouse gas emissions, battery performance, and neutron scattering experiments, helping researchers focus more directly on scientific insights while reducing technical computing complexity.

(PRESS RELEASE) DÜBENDORF, 11-May-2026 — /EuropaWire/ — Empa and Paul Scherrer Institute researchers have demonstrated that the AiiDAlab software platform, originally developed to simplify complex computer simulations in materials science, can also accelerate research across fields including battery development, atmospheric science, and experimental data analysis.

The research team, led by Empa scientist Carlo Pignedoli and Giovanni Pizzi, recently outlined the expanding capabilities of the software in the journal RSC Digital Discovery.

AiiDAlab was developed within the framework of the National Center of Competence in Research MARVEL and is designed to make advanced scientific simulations and data analysis more accessible through an intuitive graphical interface similar to consumer software applications.

Corsin Battaglia (left), head of Empa’s Materials for Energy Conversion lab and his team, use AiiDAlab to characterize batteries. Image: Empa

The platform is built on top of AiiDA, a workflow management software first developed in 2014 to automate complex scientific computing tasks. According to the research team, AiiDA helps scientists avoid manually coordinating multiple simulation programs, processing data, and managing computational workflows.

Edan Bainglass explained that AiiDA functions primarily as a workflow manager, automating time-consuming computational tasks that would otherwise require significant manual intervention from researchers.

AiiDAlab was subsequently developed at Empa by Carlo Pignedoli together with researchers Aliaksandr Yakutovich and Ole Schütt, with continued collaboration between teams at Empa and PSI contributing to the platform’s ongoing development.

The original objective of AiiDAlab was to help materials scientists run large numbers of simulations while searching for new materials with highly specific properties, even if users lacked advanced computational expertise. Through its graphical interface, researchers can select and configure simulation software while the platform automatically prepares simulations, executes workflows, analyzes results, and generates visual outputs.

Over time, researchers realized that the software’s workflow automation capabilities could support a much broader range of scientific disciplines beyond materials science.

At Empa, the platform is now being used in atmospheric transport simulations led by Stephan Henne to quantify greenhouse gas emissions across Switzerland and Europe using atmospheric measurement data.

The software is also being applied in battery research by Corsin Battaglia and his team, who use AiiDAlab to automate characterization of battery systems and monitor the performance of different material combinations across thousands of charging and discharging cycles.

Researchers noted that AiiDAlab’s capabilities now extend beyond simulations into direct support for scientific experiments. At the Paul Scherrer Institute, the platform is being used in the CAMEA neutron scattering experiment at the Swiss Spallation Neutron Source to help visiting scientists manage access to experimental data and navigate large-scale data storage systems protected by multiple security layers.

The project reflects broader efforts within scientific research communities to simplify access to advanced computing infrastructure and reduce technical barriers for researchers working across interdisciplinary fields.

Carlo Pignedoli said the original vision behind AiiDAlab was to allow experimental scientists to independently run routine ab initio simulations while focusing more directly on scientific discovery rather than computational complexity. He added that feedback from researchers across multiple laboratories and institutions helped demonstrate the platform’s value well beyond its initial scope.

Further information

Dr. Carlo Pignedoli
nanotech@surfaces
Phone +41 58 765 42 06
carlo.pignedoli@empa.ch

Dr. Corsin Battaglia
Materials for Energy Conversion
Phone +41 58 765 4131
Corsin.Battaglia@empa.ch

Dr. Stephan Henne
Air Pollution / Environmental Technology
Phone +41 58 765 46 28
stephan.henne@empa.ch

Editor / Media contact

Dr. Andrea Six
Empa Communications
Phone +41 58 765 6133
andrea.six@empa.ch

Literature
AV Yakutovich, D Hollas, E Bainglass, J Yu, C Battaglia, M Bonacci, L Fernandez Vilanova, S Henne, A Kaestner, M Kenzelmann, G Kimbell, J Lass, F Lopes, DG Mazzone, A Ortega-Guerrero, X Wang, N Marzari, CA Pignedoli and G Pizzi; Accelerating discovery across scientific disciplines through reproducible workflows with AiiDAlab; Digital Discovery (2025); DOI: 10.1039/D5DD00567A

SOURCE: EMPA