Fig. 5: Conformer distributions and examples.
From: Architector for high-throughput cross-periodic table 3D complex building
a Kernel density estimate (KDE) plot of distributions of Architector-generated un-relaxed conformer core kmRMSD vs. CSD structures over the full set of 3039 structures from 765 different complexes (upper). (lower) Specific examples of structures where more than 13 conformers were relaxed by both DFT (PBE + D/DZP) and xTB (GFN2-xTB) and the distribution of their core kmRMSD values. b Renderings of the conformations corresponding to the structure directly from the CSD under the CSD refcode, the closest Architector-generated un-relaxed initial conformer, the minimum-energy xTB-relaxed conformer, and the minimum-energy DFT-relaxed conformer. Calculations for actinides in xTB are reported with a lanthanide used as proxy. All renderings are colored by atom type with Lns:green/light blue, Cl:light green, N:blue, C:gray, O:red, S:yellow. c xTB energy-ordered index vs. fraction of minimum c-kmRMSD conformers and d xTB energy-ordered index vs. c-kmRMSD for all conformers evaluated with both xTB/DFT.
