Table 2.

Description of keys present in LIBE dataset entries.

Key	Description
molecule_id	Unique identifier (format: libe-XXXXXX, where XXXXXX is a 6-digit number
bonds	List of pairs (a, b), where a and b are the 0-based indices of bonded atoms
charge	Charge of the molecule
chemical_system	Collection of elements present (ex: “C-H-O” for a molecule with C, H, and O present)
composition	Keys are elements; values are the number of atoms of those elements present
elements	List of elements present
formula_alphabetical	Simple chemical formula, with elements in alphabetical order (ex: “C4 H8 O1”)
molecule	Serialized pymatgen Molecule object, containing species, coordinates, charge, and spin multiplicity
molecule_graph	Serialized pymatgen MoleculeGraph object; molecule with graph representation
number_atoms	Number of atoms in the molecule
number_elements	Number of unqiue elements present in the molecule
partial_charges	Atomic partial charges, calculated using various methods (Mulliken, RESP, Critic2)
partial_spins	For open-shell molecules, atomic partial spins, calculated with Mulliken population analysis
point_group	Molecular point group in Schönflies notation
species	Elements present at each atom in the molecule, in order
spin_multiplicity	Spin multiplicity (2S + 1) of the molecule
thermo	Molecular thermodynamics, calculated from Q-Chem or a modified RRHO method
vibration	Calculated vibrational frequencies, and associated vibrational mode vectors and IR intensities
xyz	3D coordinates of the atoms in the molecule, in same order as “species”