modelforge curated dataset: QM9 1000 conformer test dataset

<h1>Curated QM9 1000 Conformer Test Dataset:</h1> <p>This provides a curated hdf5 file for a subset of the QM9 dataset to be used for testing purposes, designed to be compatible with <a href="https://github.com/choderalab/modelforge">modelforge</a>, an infrastructure to implement and train NNPs.&nbsp; This dataset contains in total 1000 conformers (1 conformer per unique molecule).</p> <p>When applicable, the units of properties are provided in the datafile,&nbsp; encoded as strings compatible with the <a href="https://github.com/openforcefield/openff-units/">openff-units</a> package.&nbsp; For more information about the structure of the data file, please see the following:</p> <ul> <li><a href="https://github.com/choderalab/modelforge/wiki/Dataset-and-curation#curation-module">https://github.com/choderalab/modelforge/wiki/Dataset-and-curation#curation-module</a></li> </ul> <p>This curated dataset was generated using the modelforge software at commit c5c7153:</p> <ul> <li>&nbsp;Link to the source code at this commit: <a href="https://github.com/choderalab/modelforge/tree/c5c7153e06172fe8e6f25015250ecb5db05655cc">https://github.com/choderalab/modelforge/tree/c5c7153e06172fe8e6f25015250ecb5db05655cc</a></li> <li>Link to the script file used to generate the dataset:&nbsp;<a href="https://github.com/choderalab/modelforge/blob/c5c7153e06172fe8e6f25015250ecb5db05655cc/modelforge/curation/qm9_curation.py">https://github.com/choderalab/modelforge/blob/c5c7153e06172fe8e6f25015250ecb5db05655cc/modelforge/curation/qm9_curation.py</a></li> </ul> <p>&nbsp;</p> <h2>Original QM9 Dataset:</h2> <p>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.</p> <h3>Citations:</h3> <p><em>Original publication:</em></p> <ul> <li>Ramakrishnan, R., Dral, P., Rupp, M. et al."Quantum chemistry structures and properties of 134 kilo molecules." Sci Data 1, 140022 (2014).&nbsp;<a href="https://doi.org/10.1038/sdata.2014.22">https://doi.org/10.1038/sdata.2014.22</a></li> </ul> <p><em>Source dataset, released with CCO 1.0 Universal license:</em></p> <ul> <li>Ramakrishnan, Raghunathan; Dral, Pavlo; Rupp, Matthias; Anatole von Lilienfeld, O. (2014). Quantum chemistry structures and properties of 134 kilo molecules. figshare. Collection. <a href="https://doi.org/10.6084/m9.figshare.c.978904.v5">https://doi.org/10.6084/m9.figshare.c.978904.v5</a></li> </ul>