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

• DFTB_clusters_random.zip: DFTB input/output for random clusters
• clusters_random.zip: randomly selected clusters from the MD set
• interaction_maps_ref.zip: 3D atomic density maps
• ML_shifts.zip: Chemical shift predictions using ShiftML2
• nmr_scoring_ref.zip: P-value score for each chemical environment
• NMR_Experiments.zip: NMR data for crystalline and amorphous formulations
• nmr_scoring_ref_N6_W3.zip: p-value for each chemical environment using local atomic sites
• DFTB_clusters_selected.zip: DFTB input/output for clusters from the NMR set
• clusters_selected.zip: clusters from the NMR set
• MD-snapshots.zip: Molecular Dynamics Simulations
• SI README.rtf: Readme for SI material labeled by folder name