displacement_energies.tar.bz2

Contains: mc_dsgdb9nsd_XXXXXX_corrected_YYY_Z_TYPE.txt ... Naming convention: dsgdb9nsd: The initial structure is from the QM9/GDB9 set. XXXXXX: The QM9 index. corrected: The structure was optimized at the wB97xD/6-31G(d) level of theory using Gaussian09. YYY: The number (YYY) of samples of each of the molecules fragments was used to train the machine. Z: The max number of heavy atoms in any fragments used to train the machine. TYPE: "disp": file contains RMSD displacements along each normal mode. "true": file contains the true QM wB97xD/6-31G(d) energy in kcal/mol. "pred": file contains the predicted energy in kcal/mol.