QM9 is a comprehensive dataset that provides geometric, energetic,
electronic and thermodynamic properties for a subset of GDB-17
database, comprising 134 thousand stable organic molecules with up
to 9 heavy atoms. All molecules are modeled using density
functional theory (B3LYP/6-31G(2df,p) based DFT).
Curated by:
License: CC0 1.0
Dataset Sources
original data source
parsed dataset in csv format
Citation… See the full description on the dataset page: https://huggingface.co/datasets/jablonkagroup/qm9.
