3 papers
physics.chem-ph2026
More converged, less accurate? Reassessing standard choices for ab initio water using machine learning potentials
Hubert Beck, Ondrej Marsalek
Accurately simulating the properties of liquid water remains a central challenge in molecular simulations. In this work, we use machine learning potentials to investigate how the c…
physics.chem-ph2025
Multi-head committees enable direct uncertainty prediction for atomistic foundation models
Hubert Beck, Pavol Simko, Lars L. Schaaf +2
Machine learning potentials have become a standard tool for atomistic materials modelling. While models continue to become more generalisable, an open challenge relates to efficien…
physics.chem-ph2024
Elucidating the Nature of -hydrogen Bonding in Liquid Water and Ammonia
Krystof Brezina, Hubert Beck, Ondrej Marsalek
Aromatic compounds form an unusual kind of hydrogen bond with water and ammonia molecules, known as the -hydrogen bond. In this work, we report ab initio path integral molecular…