Input data for probe-particle (PP) atomic force microscopy (AFM), scanning tunnelling microscopy (STM), and Kelvin probe microscopy (KPFM) simulations in the paper "Advancing Scanning Probe Microscopy Simulations: A Decade of Development in Probe-Particle Models". Included files: - CO_tip_densities.tar.gz: the total and delta electron densities for a CO tip. - hartree-density.tar.gz: the hartree potential (LOCPOT.xsf), electron density (CHGCAR.xsf), and xyz geometry with point charges (mol.xyz) for 6 example molecules: C60 fullerene, formic acid dimer (FAD), 4-(4-(2,3,4,5,6- pentafluorophenylethynyl)-2,3,5,6- tetrafluorophenylethynyl) phenylethynylbenzene (FFPB), pentacene, phtalocyanine, perylene carboxylic anhydride (PTCDA). - dft-afm.tar.gz: DFT-calculated forces for the CO-tip for all of the example molecules. Saved as numpy npz files that containt the force arrays under the key 'force' and the physical extent of the region in Ångstöms under the key 'scan_window'. - Fig_4_STM_data.tar.gz: Hartree potential (cube_001_hartree_potential.cube) and eigenvectors (KS_eigenvectors.band_1.kpt_1.out) of PTCDA for PP-STM simulations. - KPFM_Hartree.tar.gz: Hartree potentials of FFPB with a bias voltage for KPFM simulations.

2024