1) coordinates_training_test.tar.gz

Contains the coordinates of the molecules included in the training and the test set in xyz format. 1 file for each molecule.

2) coefficients_training_test.tar.gz

Contains the reference density coefficients of the molecules included in the training and the test set in txt format (vectors of data). 1 file for each molecule.

3) predicted_coefficients.zip

Contains the predicted density coefficients of the molecules included in the test set in .npy format (binary data). 1 file for each molecule.

4) biomolecules.tar.gz 

Contains two folders: coefficients and geometries. In the geometries folder there are the coordinates of the 8 polypeptides used for the work in xyz format. 1 file for each molecule. 
In the coefficients folder there is a file containing the predicted coeffiecients for the biomolecules in .npy format (binary data).