2 papers
cond-mat.mtrl-sci2025
Benchmarking Universal Machine Learning Interatomic Potentials on Elemental Systems
Hossein Tahmasbi, Andreas Knüpfer, Thomas D. Kühne +1
The rapid emergence of universal Machine Learning Interatomic Potentials (uMLIPs) has transformed materials modeling. However, a comprehensive understanding of their generalization…
physics.chem-ph2025
Scalable Machine Learning Model for Energy Decomposition Analysis in Aqueous Systems
Hossein Tahmasbi, Michael Beerbaum, Bartosz Brzoza +2
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals provides detailed insights into intermolecular bonding by decomposing the total molecular bindi…