3 papers
physics.chem-ph2026
RuNNer 2.0: A Software Suite for High-Dimensional Neural Network Potentials
Alexander L. M. Knoll, Moritz R. Schäfer, K. Nikolas Lausch +10
We present RuNNer 2.0, the "Ruhr University Neural Network energy representation", a highly optimized software suite for training and evaluating high-dimensional neural network pot…
cond-mat.mtrl-sci2025
Molecular Dynamics Simulations of -Belite(010)-Water Interfaces with High-Dimensional Neural Network Potentials
Bernadeta Prus, Jörg Behler
Belite -- dicalcium silicate CaSiO -- is a main constituent of low-carbon cement. In this work, we study several terminations of the (010) surface of -belite, its most…
physics.chem-ph2024
Machine Learning Potentials for Heterogeneous Catalysis
Amir Omranpour, Jan Elsner, K. Nikolas Lausch +1
The sustainable production of many bulk chemicals relies on heterogeneous catalysis. The rational design or improvement of the required catalysts critically depends on insights int…