An automated active-learning procedure trains a single high-dimensional neural network potential that reproduces CCSD(T*)-F12a/aug-cc-pVTZ energies for protonated water clusters from H3O+ to H9O4+ with a fitting error of 0.06 kJ/mol per atom.
Haycraft , author J
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Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: Protonated Water Clusters as Testing Ground
An automated active-learning procedure trains a single high-dimensional neural network potential that reproduces CCSD(T*)-F12a/aug-cc-pVTZ energies for protonated water clusters from H3O+ to H9O4+ with a fitting error of 0.06 kJ/mol per atom.