Fig. 7: Energy landscape of target XXXI and Flupyradifurone.
a Energy landscape of target XXXI, used in the 7th blind test, using the r2SCAN-D3 functional. The known experimental forms Form Amaj Form Amin, and Form B are highlighted. b The relative energy among these three crystal structures at 0 K with different density functional theory (DFT) functionals. c Temperature dependent free energy (dG) of Form A relative to Form B. The 0 K relative energies are from PBE0-MBD. d Energy landscape of Flupyradifurone molecule provided by Bayer using the r2SCAN-D3 functional. The lowest energy structure marked in red in the P212121 space group agrees well with the only known experimental (Expt) structure in the Z’ = 1 space. e 3D overlap between the predicted lowest energy structure in gray and the experimental structure in green (RMSD32 of 0.12Å). f Comparison of experimental PXRD and crystal structure prediction (CSP) generated PXRD of the predicted lowest energy structure. g Temperature dependence of the relative free energy of the lowest 10 predicted structures along with the Z’ = 2 experimental structure denoted as BYI02960_ModII. The predicted lowest energy structure matching the experimental Z’ = 1 structure of Mod I is most stable at all temperatures below 400 K according to the calculations, matching experimental results that Mod I is the most stable form at all temperatures below its melting point of 361 K. Source data are provided as a Source Data file.
