203 citations · 301 across the 5 of their papers we have counts for
Showing physics.chem-phShow all
2 papers · 1 filter
physics.chem-ph2024★ 6 cited
Molecular relaxation by reverse diffusion with time step prediction
Khaled Kahouli, Stefaan Simon Pierre Hessmann, Klaus-Robert Müller +3
Molecular relaxation, finding the equilibrium state of a non-equilibrium structure, is an essential component of computational chemistry to understand reactivity. Classical force f…
physics.chem-ph2022★ 91 cited
SchNetPack 2.0: A neural network toolbox for atomistic machine learning
Kristof T. Schütt, Stefaan S. P. Hessmann, Niklas W. A. Gebauer +2
SchNetPack is a versatile neural networks toolbox that addresses both the requirements of method development and application of atomistic machine learning. Version 2.0 comes with a…