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cond-mat.mtrl-sci2025
Mechanisms for the Formation of Active Sites in Single-Atom Alloys
Ioannis Karageorgiou, Angelos Michaelides, Fabian Berger
Reactive dopant atoms embedded in inert host metal surfaces define the active sites in single-atom alloys (SAAs), yet SAA synthesis remains challenging. To address this, we elucida…
physics.chem-ph2025★ 2 cited
How Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets
Domantas Kuryla, Fabian Berger, Gábor Csányi +1
Training of general-purpose machine learning interatomic potentials (MLIPs) relies on large datasets with properties usually computed with density functional theory (DFT). A pre-re…