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.
The perform ance of the Becke—Lee—Yang—Parr (B—LYP) density functional theory with various basis s ets
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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.