2 papers
cond-mat.mtrl-sci2025
Machine Learning Study of Surface Reconstructions of the CuO(111) Surface
Payal Wadhwa, Michael Schmid, Georg Kresse
The atomic structure of the most stable reconstructed surface of cuprous oxide (CuO)(111) surface has been a longstanding topic of debate. In this study, we develop on-the-fl…
cond-mat.mtrl-sci2024
Density-Based Long-Range Electrostatic Descriptors for Machine Learning Force Fields
Carolin Faller, Merzuk Kaltak, Georg Kresse
This study presents a long-range descriptor for machine learning force fields (MLFFs) that maintains translational and rotational symmetry, similar to short-range descriptors while…