Curated QM9 Dataset:

1000 conformer test set, version nc_1000_v0:

This provides a curated hdf5 file for a subset of the QM9 dataset to be used for testing purposes, designed to be compatible with modelforge, an infrastructure to implement and train NNPs.  This test dataset contains 1000 conformers, 1 for each unique molecule.

When applicable, the units of properties are provided in the datafile,  encoded as strings compatible with the openff-units package.  For more information about the structure of the data file, please see the following:

• https://github.com/choderalab/modelforge/wiki/Dataset-and-curation#curation-module

This curated dataset was generated using the modelforge software at commit c5c7153:

• Link to the source code at this commit: https://github.com/choderalab/modelforge/tree/c5c7153e06172fe8e6f25015250ecb5db05655cc
• Link to the script file used to generate the dataset: https://github.com/choderalab/modelforge/blob/c5c7153e06172fe8e6f25015250ecb5db05655cc/modelforge/curation/scripts/curate_qm9.py 

Original Source:

The QM9 dataset includes 133,885 organic molecules with up to nine total heavy atoms (C,O,N,or F; excluding H) original published by Ramakrishnan, et al. Properties in the QM9 dataset were calculated at the B3LYP/6-31G(2df,p) level of quantum chemistry.

Citations:

Original publication:

• Ramakrishnan, R., Dral, P., Rupp, M. et al."Quantum chemistry structures and properties of 134 kilo molecules." Sci Data 1, 140022 (2014). https://doi.org/10.1038/sdata.2014.22

Source dataset, released with CCO 1.0 Universal license:

• Ramakrishnan, Raghunathan; Dral, Pavlo; Rupp, Matthias; Anatole von Lilienfeld, O. (2014). Quantum chemistry structures and properties of 134 kilo molecules. figshare. Collection. https://doi.org/10.6084/m9.figshare.c.978904.v5