The data contained inside SPAHM.tar are organized in 3 folders corresponding to 3 datasets: 1) 1_QM7/ : the QM7 dataset (M. Rupp, R. Ramakrishnan and O. A. von Lilienfeld, J. Phys. Chem. Lett., 2015, 6, 3309–3313) A) xyz/ : directory with the structures (xyz format) B) target/ : directory with the lists of target molecular properties (plain text) C) representations_QML/ : directory with the QML representations (NumPy binary) * SLATM.npy contains the SLATM representations, * CM.npy contains the Coulomb matrix eigenvalue representations. D) representations_SPAHM/ : directory with the SPAHM representations (NumPy binary) The file name format corresponds to the "$hamiltonian.basis.npy" pattern, for example, * LB.minao.npy contains the SPAHM representation computed with the LB Hamiltonian in the MINAO basis set. E) hyperparameters.dat : hyperparameters used for each regression (plain text/json) 2) 2_QM7-cations : approximately half of the QM7 and the corresponding radical and double cations A) xyz/ : directory with the structures (xyz format) B) HOMO_M.dat, HOMO_M+.dat, HOMO_M++.dat : HOMO energies for the neutral, radical cations, and double cations C) 1_M_and_M++/ 2_M_and_M+/ 3_M_and_M+_and_M++/ : three directories for different modifications of the set of the same structure, described below: a) target/ : directory with the list(s) of target molecular properties (plain text) b) representations_QML/ : directory with the QML representation(s) (NumPy binary) c) representations_SPAHM/ : directory with the SPAHM representation(s) (NumPy binary) d) hyperparameters.dat : hyperparameters used for each regression (plain text/json) 3) 3_L11/: the L11 dataset (D. N. Laikov, J. Chem. Phys., 2011, 135, 134120) A) xyz/ : directory with the structures (xyz format) B) target/ : directory with the list(s) of target molecular properties (plain text) C) charge.dat : list of molecular charges (plain text) D) spin.dat : list of numbers of unpaired electrons (plain text) E) representations_SPAHM/ : directory with the SPAHM representation(s) (NumPy binary) F) hyperparameters.dat : hyperparameters used for each regression (plain text/json)