2 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…
physics.chem-ph2023
Gaussian Process Regression Adaptive Density-Guided Approach: Towards Calculations of Potential Energy Surfaces for Larger Molecules
Denis G. Artiukhin, Ian H. Godtliebsen, Gunnar Schmitz +1
We present a new program implementation of the gaussian process regression adaptive density-guided approach [J. Chem. Phys. 153 (2020) 064105] in the MidasCpp program. A number of…