To further compare the reproducibility of the two approaches, five structures with mildly different initial conditions were generated. These structures exhibited a range in average T-O-T angles of 0.2 degrees and a variation in average Al-O bond lengths of 0.8 pm. As presented in Table , the MD approach achieved a standard deviation (SD) in chemical shift prediction of just 0.04 ppm across these structures starting at the slightly different initial conditions, compared to an SD of 2.90 ppm for the local optimization approach. These findings indicate that using a single optimized structure, i.e., using a local optimization approach, is unlikely to yield a representative chemical shift value for a complex system. The MD simulation approach, which averages across an ensemble of accessible finite-temperature structures, leads to more reproducible and representative chemical shift values, providing also a measure of statistical uncertainty, and is thus better suited for comparison with the experimental measurements.