Table 2 Description of keys present in LIBE dataset entries.
From: Quantum chemical calculations of lithium-ion battery electrolyte and interphase species
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” |
