This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• README.txt: README file
• TopSpin_data.zip: Raw NMR data of the experimental spectra measured
• Figures.zip: Figure showing the distribution of geometric features and their relative formation energies
• Scripts.zip: Python script used to predict chemical shifts
• clusters_random.zip: coordinate files for a random selection of structures from the MD snapshots
• clusters_selected_ref.zip: coordinate files for the "nmr set" selection of structures
• DFTB_clusters_selected_ref.zip: DFTB input and output files for structures from clusters_selected_ref
• DFTB_clusters_random.zip: DFTB input and output files for structures from clusters_random
• geometric_features.zip: JSON files containing all extracted geometric features
• interaction_maps_ref.zip: 3D atomic density maps
• MD_snapshots.zip: PDB files for MD snapshots
• ML_shifts.zip: Numpy arrays containing the chemical shifts predicted using ShiftML2 on the MD snapshots
• nmr_scoring_ref.zip: JSON and Numpy files containing the scores obtained for molecular environments from the MD snapshots to match the NMR experiments