modelforge curated dataset: QM9

<h1><strong>Modelforge Curated QM9 Dataset:</strong><br><strong>- Full dataset</strong><br><strong>- Version: full_dataset_v1.1:</strong></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 test dataset contains&nbsp; 133885 systems&nbsp; with a single configuration for each 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> <h3><strong>Properties Included:&nbsp; &nbsp;&nbsp; </strong></h3> <ul> <li>atomic_numbers&nbsp;</li> <li>positions &nbsp; &nbsp; &nbsp; <ul> <li>&nbsp;"per_atom"</li> <li>"nanometer"</li> </ul> </li> <li>partial_charges <ul> <li>"per_atom"</li> <li>"elementary_charge"</li> </ul> </li> <li>polarizability&nbsp; <ul> <li>"per_system"</li> <li>"nanometer ** 3"</li> </ul> </li> <li>dipole_moment_per_system &nbsp; &nbsp; &nbsp;&nbsp; <ul> <li>"per_system"</li> <li>"elementary_charge * nanometer"</li> </ul> </li> <li>dipole_moment_scalar_per_system <ul> <li>"per_system"</li> <li>"elementary_charge * nanometer"</li> </ul> </li> <li>energy_of_homo&nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>lumo-homo_gap &nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>zero_point_vibrational_energy &nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>internal_energy_at_298.15K &nbsp; &nbsp;&nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>internal_energy_at_0K &nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>enthalpy_at_298.15K &nbsp; &nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>free_energy_at_298.15K&nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>heat_capacity_at_298.15K &nbsp; &nbsp; &nbsp;&nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole / kelvin"</li> </ul> </li> <li>rotational_constants &nbsp;&nbsp; <ul> <li>"per_system"</li> <li>"gigahertz"</li> </ul> </li> <li>harmonic_vibrational_frequencies &nbsp; &nbsp; &nbsp;&nbsp; <ul> <li>"per_system"</li> <li>"1 / centimeter"</li> </ul> </li> <li>electronic_spatial_extent &nbsp; &nbsp; &nbsp; <ul> <li>"per_system"</li> <li>"nanometer ** 2"</li> </ul> </li> <li>smiles_gdb-17 &nbsp; <ul> <li>&nbsp;"meta_data"</li> <li>"meta_data"</li> </ul> </li> <li>inchi_corina &nbsp; &nbsp; <ul> <li>"meta_data"</li> </ul> </li> <li>inchi_b3lyp &nbsp; &nbsp; <ul> <li>"meta_data"</li> </ul> </li> <li>idx &nbsp; &nbsp; <ul> <li>"meta_data"</li> </ul> </li> <li>tag &nbsp; &nbsp; <ul> <li>"meta_data"<strong><br></strong></li> </ul> </li> </ul> <h2>Original Source:</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>