Figure 2. Data Structure.

Description of the containers stored in the dictionary returned by iterating through molecules stored in the HDF5 file format. The ‘coordinates’ key gives access to a 3D array containing each conformer of the molecule in cartesian coordinates, while the ‘energies’ key gives the 1D array of energies for the conformers. The first dimension of each ‘coordinates’ and ‘energies’ array maps correctly to the corresponding structure. The ‘species’ key contains the atomic symbol of the atoms and is ordered to correspond to the correct atoms in the second dimension of the array returned by the ‘coordinates’ key. Other keys in the returned dictionary are: ‘coordinatesHE’, ‘energiesHE’, and ‘smiles’ for the high energy coordinates, high energy energies and SMILES string, respectively.