Table 4 DMC properties for 10’793 molecules with up to 4 heavy atoms, along with the corresponding keys to access them from the reported .npz file in the VQM24 dataset.

From: Quantum mechanical dataset of 836k neutral closed-shell molecules with up to 5 heavy atoms from C, N, O, F, Si, P, S, Cl, Br

Property

Unit

Key

Stoichiometry

—

compounds

Atomic Numbers

—

atoms

Cartesian coordinates (XYZ)

Å

coordinates

SMILES

—

graphs

InCHI strings

—

inchi

Total energy

Ha

Etot

Error bar

Ha

std

Back to article page