Fig. 4: Performance of tested methods for diverse benchmarks.
From: Artificial intelligence-enhanced quantum chemical method with broad applicability
Mean absolute deviations (MADs) are provided for all methods and benchmark sets used in this study. MADs are color coded for easier visual analysis—red values have the highest MAD, green values—the lowest. “―” is used where (all) calculations were not possible. Data set abbreviation are their established names, i.e., CHNO—compounds with H, C, N, and O elements, G Gaussian, IsoL isomerization of larger molecules, HC hydrocarbons, IP ionization potentials, EA electron affinities, MGHBL main-group hydrogenic X–H bond lengths, MGNHBL11 main-group non-hydrogenic X–Y bond lengths; the numbers in data set names usually indicate either the original number of data points in the data set or a year it was assembled.
