cyclo-rmsd

Scripts to generate the data for the geometry sensitivity analysis

• 1_compare_cyclo_dft_xtb.py computes the RMSD between the DFT and xTB geometries for the "xtb" subset of the Cyclo-23-TS dataset using the rmsd package.
  • rmsd.dat the computed RMSD.
• 2_prepare_data.py prepares the data files for the Gnuplot script.
  • cyclo_3dreact_forplot.dat
  • cyclo_slatm_forplot.dat
• rmsd.gp: the Gnuplot script.
  • rmsd.png: the plot.