Dataset includes. Training data for the NequIP model (all_4NPxG_mod_E.extxyz) including structures, energies and force components. Zip file (4NPxG_training_run.zip) containing training parameters (config.yaml) and metrics (.csv files) and the deployed NequIP model (deployed_model.pth) used for minima hopping in the corresponding study. Bayesian Optimization Structure Search results for conformers (alpha/beta-4-Nitrophenyl-D-Galacturonide_opt.extxyz) and isolated adsorbates (alpha/beta_isolated_adsorbates_opt.extxyz) on Au(111). DFT relaxed structures. CREST NADG conformers (crest_conformers_alpha.extxyz). Initial monolayer structure relaxations (4NPaG/4NPbG_monolayer_relaxation_every_fifth.extxyz). Every fifth geometry from the relaxation. Results from NequIP minima hopping for monolayer structures as trajectory files (alpha/beta_minima_hopping_nequip.traj). Contains also protonated NADG structures (alpha_protonated_minima_hopping_nequip.traj). Final NADG and NBDG monolayer structures with Hartree potentials and STM images simulated with FHI-aims (Final_NADG/NBDG_hartree_potential.cube, Final_NADG/NBDG_stm_01.cube) with the z-maps (Final_NADG/NBDG_stm_z_map.cube) for creating STM image contrast.

2024