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

• README.md: Detailed description of the files in the dataset
• Scripts.zip: Python notebooks used for data analysis
• Figures.zip: Figures generated by the Python scripts
• NMR_Experiments.zip: Raw NMR data
• CIFs.zip: CIF files of candidate crystal structures, XRD structure, potential tautomers, and perturbed crystal structure.
• HMBI.zip: Chemical shift computation of the candidate crystal structures
• MD_Snapshots.zip: Molecular Dynamics trajectories of amorphous AZD5718 with different water contents
• ML_Shifts.zip: Predicted shieldings for all snapshots of the MD trajectories
• DFTB_D3H5.zip: Formation energies of molecules in the MD trajectories