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. 2022 Apr 26;24(18):10775–10783. doi: 10.1039/d2cp00834c

Fig. 1. Overall idea behind the DelFTa software package. Δ-learning models were trained to predict the correction (Δ) between observables computed with a lower-cost semiempirical baseline method (GFN2-xTB) and the corresponding DFT-level reference method (ωB97X-D/def2-SVP). Visualization inspired by ref. 34.

Fig. 1