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physics.chem-ph2024★ 10 cited
Force Fields for Deep Eutectic Mixtures: Application to Structure and 2D-Infrared Spectroscopy
Kai Töpfer, Eric Boittier, Michael Devereux +3
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN, K and acetamide is imp…
physics.chem-ph2024
: A Toolkit for Autonomous, User-Guided Construction of Machine-Learned Potential Energy Surfaces
Kai Töpfer, Luis Itza Vazquez-Salazar, Markus Meuwly
With the establishment of machine learning (ML) techniques in the scientific community, the construction of ML potential energy surfaces (ML-PES) has become a standard process in p…