This folder contains the data used to build the dataset discussed in "Paruzzo, F. M., Hofstetter, A., Musil, F., De, S., Ceriotti, M., & Emsley, L. (2018). Chemical shifts in molecular solids by machine learning. Nature Communications, 9(1), 4501. [DOI: 10.1038/s41467-018-06972-x]"

The folder CSD-2k contains data of the CSD-2k dataset (2000 farthest-point-sampled CHNO structures from the CSD).
The folder CSD-500 contains data of the CSD-500 dataset (500 randomly sampled CHNO structures from the CSD).

Each folder contains:
+ an extended .xyz file which contains the Quantum Espresso relaxed geometries and the corresponding DFT chemical shieldings of the structures in the corresponding dataset. For each atom in the xyz file we report: atom type, Cartesian coordinates and GIPAW calculated isotropic chemical shielding.
+ a "gipaw/" folder which contains the GIPAW Quantum Espresso outputs
+ a "scf/" folder which contains the Quantum Espresso outputs of the energy calculations of the relaxed geometries
+ a "magres/" folder which contains the magres outputs of the GIPAW Quantum Espresso calculations
+ a relax-template.in file which contains the template of the Quantum Espresso input file for the geometry optimisations performed on the crystal structures downloaded from the Cambridge Structural Database
+ a scf-template.in file which contains the template of the Quantum Espresso input file for the energy calculations of the relaxed structures
+ a gipaw-template.in file which contains the template of the GIPAW-Quantum Espresso input file for the chemical shift calculations of the relaxed structures 

As noted in the above mentioned article, a few structure and/or chemical shieldings may not be reliable due to instabilities in the GIPAW calculation.