Fig. 3: Correlation between the artificial intelligence–quantum mechanical method 1 (AIQM1) variants and reference methods for the hold-out test set.
From: Artificial intelligence-enhanced quantum chemical method with broad applicability
a Histogram of learned centered differences between ODM2* and ωB97X/def2-TZVPP energies (E, left) and forces (F, right). b Correlation between AIQM1@DFT* and ωB97X/def2-TZVPP energies and forces. c Histogram of learned centered differences between ODM2* + D4 and CCSD(T)*/CBS energies. d Correlation between AIQM1 and CCSD(T)*/CBS energies. Root-mean-squared deviations (RMSDs), standard deviations (\(\sigma\)), mean absolute deviations (MADs), and squared correlation coefficients R2 are also shown on the plots. Errors for energies are in kcal/mol, for forces—in kcal/mol/Å.
