Mimyria learns atom-resolved atomic polar tensors and a new polarizability gradient tensor to produce accurate IR and Raman spectra from MD trajectories using small training sets from ab initio data.
Dissecting the hydrogen bond network of water: Charge transfer and nucl ear quantum effects
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Mimyria: Machine learned vibrational spectroscopy for aqueous systems made simple
Mimyria learns atom-resolved atomic polar tensors and a new polarizability gradient tensor to produce accurate IR and Raman spectra from MD trajectories using small training sets from ab initio data.