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The resolving power of solid-state nuclear magnetic resonance (NMR)crystallography depends heavily on the accuracy of computational predictions ofNMR chemical shieldings of candidate structures, which are usually taken to belocal minima in the potential energy. To test the limits of this approximation,we systematically study the importance of finite-temperature and quantumnuclear fluctuations for $^1$H, $^{13}$C, and $^{15}$N shieldings in polymorphsof three paradigmatic molecular crystals -- benzene, glycine, and succinicacid. The effect of quantum fluctuations is comparable to the typical errors ofshielding predictions for static nuclei with respect to experiments, and theirinclusion to improve the agreement with measurements, translating to morereliable assignment of the NMR spectra to the correct candidate structure. Theuse of integrated machine-learning models, trained on first-principles energiesand shieldings, renders rigorous sampling of nuclear fluctuations affordable,setting a new standard for the calculations underlying NMR structuredeterminations.

The importance of nuclear quantum effects for NMR crystallography