On 140 small organic semiconductor molecules, GFN1-xTB and GFN2-xTB match DFT geometries most closely (bond lengths within about 0.01 to 0.02 Å), while GFN-FF is up to about 170 times faster than DFT, making it attractive for large-scale screening.
Comparison of Molecular Mechanics, Semi-Empirical Quantum Mechanical, and Density Functional Theory Methods for Scoring Protein–Ligand Interactions
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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study
On 140 small organic semiconductor molecules, GFN1-xTB and GFN2-xTB match DFT geometries most closely (bond lengths within about 0.01 to 0.02 Å), while GFN-FF is up to about 170 times faster than DFT, making it attractive for large-scale screening.