In order to select a model which contains similar local structural information to the ALD deposited alumina, we further curate our set of 54 independent simulations from 18 different initial initial conditions using experimental information from NMR in a process known as Fingerprinting (Fig. ). Each set of simulations at a given initial condition is averaged across the 3 AIMD simulations for that set of initial conditions (a total of 3000 static configurations for each set of initial conditions). From this data, the concentrations of Al coordination environments, four-five-and six-fold Al, are extracted and compared to experimental values of 50%, 38%, and 12% ± 2% concentration, respectively (Fig. , Fig. ). These experimental coordination environment concentrations are extracted by fitting the 27Al NMR using the Czjzek model as described in the Experimental methods section. All sets of initial conditions that do not meet the tolerances of the experimental concentrations are then excluded, in order to determine the set of initial conditions which will capture the specific local properties of a-Al2O3; this is our way of using more informative experimental information to narrow down the configuration space to those simulations that are most likely to capture experimental properties.