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Potential and limitations of machine learning interatomic potentials to study deep eutectic solvents

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Potential and limitations of machine learning interatomic potentials to study deep eutectic solvents
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15
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CC Attribution 3.0 Germany:
You are free to use, adapt and copy, distribute and transmit the work or content in adapted or unchanged form for any legal purpose as long as the work is attributed to the author in the manner specified by the author or licensor.
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Production PlaceKaiserslautern

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Abstract
Machine learning interatomic potentials (MLIPs) trained on quantum chemistry data provide access to systems and time scales significantly larger than first principle molecular dynamics simulations. The deep potential (DP) model, an end-to-end deep neural network representation of a potential energy surface, allows reliable investigations of dynamical properties of deep eutectic solvents based on choline chloride and urea. Equivariant atomic representations reduce the computational cost since less expensive quantum chemistry data is needed to train the model. However, large system sizes are needed to obtain activity coefficients from molecular dynamics (MD) simulations.