LMucko/qm9

QM9 (characterized molecules) This dataset contains the 130,831 characterized molecules in QM9. The release has 133,885 molecules; the canonical 3,054 uncharacterized entries are listed in uncharacterized.txt and excluded here. Each row has three columns: atoms: atomic numbers (list<uint8>) coords: centered/PCA-aligned Cartesian coordinates (list<list<float16>>) metadata: a typed nested struct with identifiers, atom symbols, bond indices, bond orders, canonical SMILES… See the full description on the dataset page: https://huggingface.co/datasets/LMucko/qm9.