Fig. 7.
Chemical shift calculation times and large structures. a DFT GIPAW calculation time (blue) and ShiftML prediction time (turquoise) for different system sizes. The GIPAW DFT calculation time for the six large structures (orange) is estimated from a cubic dependence on the number of valence electrons in the structure (see Supplementary Methods). b-g 3D-shemes and 1H NMR spectra predicted with ShiftML, of the six large molecular crystals with CSD refcodes: b CAJVUH69, Natoms = 828, c RUKTOI70, Natoms = 768, d EMEMUE71, Natoms = 860, e GOKXOV72, Natoms = 945, f HEJBUW73, Natoms = 816, and g RAYFEF74, Natoms = 1584