Table 1 Table with labels, descriptions, units, and typing information for the Hessian QM9 dataset.
From: Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents
Label | Description | Units | Typing |
|---|---|---|---|
label | QM9 database label | — | string |
atomic_numbers | Atomic numbers (N × 1) | — | list |
positions | Atomic positions (N × 3) | Å | array |
energy | Potential energy | eV | float |
forces | Forces (N × 3) | eV/Å | array |
Hessian | Hessian matrix (N × 3 × N × 3) | eV/Å2 | array |
frequencies | Vibrational frequencies (3N × 1) | cm−1 | array |
normal_modes | Normal vibrational modes (3N × 3N) | — | array |
