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).