From kidney stones to new materials
VUB chemists ready to deploy Sofia, the new Tier-1 supercomputer
The Tier-1 supercomputer, named Sofia and operated for the next six years by Vrije Universiteit Brussel (VUB) at the Nexus Datacentre in Zellik, will support scientists from a wide range of disciplines in their research. Among its most active users will be the VUB’s chemists.
Within the university, the ALGC research group (Prof. Frank De Proft – Chemical Theory Group, and Prof. Frederik Tielens – Materials Modelling Group) ranks among the most intensive users of supercomputing resources. In 2024, chemistry accounted for no less than 39.4% of all CPU hours on Hydra, the previous-generation Tier-2 supercomputer. The impact is clearly reflected in scientific output: over the past five years, 134 peer-reviewed publications have relied on Hydra’s computing power, 55 of which came from ALGC researchers. Chemistry thus represents 41% of all VUB publications supported by supercomputer simulations.
With the arrival of the new Tier-1 system, which represents a major leap in computing power and efficiency, the research group is ready to expand its work even further. Supercomputers are essential to nearly all ongoing projects: complex simulations, atomistic models ranging from individual molecules to advanced innovative materials, large-scale calculations and AI-driven approaches would simply not be possible without such infrastructure. Until now, researchers relied mainly on Hydra for day-to-day calculations and on Hortense (the Tier-1 system operated by Ghent University) for larger projects. The new Tier-1 system will strengthen this role with significantly more capacity and reliability.
The research topics for which VUB chemists will rely on the new supercomputer in the coming years are of substantial societal importance. One major focus is the study of biomineralisation processes, including the formation of kidney stones,crystals that develop inside the human body and can cause severe health problems. By modelling crystal growth at the atomic level, researchers hope to develop new strategies to prevent or slow down kidney stone formation.
The group also collaborates closely with industrial partners on the development of safer battery materials, with particular attention to NMC cathodes, which offer higher energy density than conventional alternatives. At the theoretical level, the group continues to innovate as well: through Conceptual Density Functional Theory (CDFT), they refine methods for predicting chemical properties without having to calculate every interaction in detail, greatly improving the efficiency of their research.
The new Tier-1 supercomputer will enable VUB chemists to work faster, with greater accuracy and at larger scales, accelerating both fundamental insights and applications in health, energy and materials science.
Sofia was funded by the Research Foundation – Flanders (FWO), which invested €8.6 million, made possible by the Flemish government, in the acquisition of the new Flemish supercomputer.
More information:
Professor Frank De Proft: fdeprof@vub.be
Professor Frederik Tielens: Frederik.Tielens@vub.be
