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GRACE uses dispersion-corrected density functional theory calculations (DFT-D) to generate reference data to which a tailor-made force field (TMFF) is fitted for each respective molecule [6].
A tailor-made force field is derived for each molecule to be considered and used for crystal-structure generation as well as for the preparation of second derivative matrices for the final lattice-energy optimisations with the dispersion-corrected DFT method.
Based on the known statistical deviation between the tailor-made force field and the dispersion-corrected DFT method, it is possible to select a shortlist of crystal structures from a small energy window for the final lattice-energy optimisations and ranking of the predicted crystal structures with the dispersion-corrected DFT method.
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