https://www.selleckchem.com/pr....oducts/FK-506-(Tacro
To address this issue, we extend our approach to a Δ-learning scheme, where the ML model learns the difference between a reference method (density functional theory (DFT)) and a cheaper semiempirical method (density functional tight binding (DFT). We show that such a scheme reaches the accuracy of the DFT reference method while requiring significantly less parameters. Furthermore, the Δ-learning scheme is capable of correctly incorporating long-range interactions within a cutoff of 1.4 nm. It is validated by performing MD
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