modelforge curated dataset: ANI-1x

<h1><strong>Modelforge Curated ANI-1x Dataset:<br></strong><strong>- Full dataset<br>- V</strong><strong>ersion: full_dataset_v1.1:</strong></h1> <p>This provides a curated hdf5 file for&nbsp; the ANI-1x dataset 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 <span>3114 unique records for 4956005&nbsp;</span>unique configurations.&nbsp;</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;</p> <p>This datafile is compatible with modelforge HDF5 schema 2.&nbsp;</p> <p>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> <h2><strong>Properties Included:&nbsp;</strong></h2> <ul> <li>atomic_numbers&nbsp;</li> <li>positions &nbsp; &nbsp; &nbsp; <ul> <li>"per_atom"</li> <li>"nanometer"</li> </ul> </li> <li>wb97x_dz_forces <ul> <li>"per_atom"</li> <li>"kilojoule_per_mole / nanometer"</li> </ul> </li> <li>wb97x_tz_forces <ul> <li>"per_atom"</li> <li>"kilojoule_per_mole / nanometer"</li> </ul> </li> <li>wb97x_dz_cm5_charges &nbsp;&nbsp; <ul> <li>"per_atom"</li> <li>"elementary_charge"</li> </ul> </li> <li>wb97x_dz_hirshfeld_charges &nbsp; &nbsp;&nbsp; <ul> <li>"per_atom"</li> <li>"elementary_charge"</li> </ul> </li> <li>wb97x_tz_mbis_charges &nbsp; <ul> <li>"per_atom"</li> <li>"elementary_charge"</li> </ul> </li> <li>wb97x_dz_energy <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>wb97x_tz_energy <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>ccsd(t)_cbs_energy &nbsp; &nbsp;&nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>hf_dz_energy &nbsp;&nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>hf_tz_energy &nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>hf_qz_energy &nbsp; &nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>npno_ccsd(t)_dz_corr_energy &nbsp; &nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>npno_ccsd(t)_tz_corr_energy &nbsp; &nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>tpno_ccsd(t)_dz_corr_energy &nbsp; &nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>mp2_dz_corr_energy &nbsp; &nbsp;&nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>mp2_tz_corr_energy &nbsp; &nbsp;&nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>mp2_qz_corr_energy &nbsp; &nbsp;&nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>wb97x_dz_dipole <ul> <li>"per_system"</li> <li>"elementary_charge * nanometer"</li> </ul> </li> <li>wb97x_tz_dipole <ul> <li>"per_system"</li> <li>"elementary_charge * nanometer"</li> </ul> </li> <li>wb97x_dz_quadrupole &nbsp; &nbsp; <ul> <li>"per_system"</li> <li>"elementary_charge * nanometer ** 2"<strong><br></strong></li> </ul> </li> </ul> <h2>Source Dataset:</h2> <div> <p>The ANI-1x data set includes properties for small organic molecules that contain H, C, N, and O. This dataset contains nearly 5 million conformers. This data was generated with the wB97X/631Gd level of theory . A subset of the the conformers (~500K) with accurate coupled cluster methods (ANI-1xcc).</p> </div> <h3>Citations:</h3> <p><em>ANI-1x publications:</em></p> <ul> <li> <p>ANI-1x dataset</p> <p>Smith, J. S.; Nebgen, B.; Lubbers, N.; Isayev, O.; Roitberg, A. E. Less Is More: Sampling Chemical Space with Active Learning. J. Chem. Phys. 2018, 148 (24), 241733. <br><a href="https://doi.org/10.1063/1.5023802" rel="nofollow">https://doi.org/10.1063/1.5023802</a></p> </li> <li> <p>ANI-1ccx dataset</p> <p>Smith, J. S.; Nebgen, B. T.; Zubatyuk, R.; Lubbers, N.; Devereux, C.; Barros, K.; Tretiak, S.; Isayev, O.; Roitberg, A. E. Approaching Coupled Cluster Accuracy with a General-Purpose Neural Network Potential through Transfer Learning. Nat. Commun. 2019, 10 (1), 2903. <br><a href="https://doi.org/10.1038/s41467-019-10827-4" rel="nofollow">https://doi.org/10.1038/s41467-019-10827-4</a></p> </li> <li> <p>wB97x/def2-TZVPP data</p> <p>Zubatyuk, R.; Smith, J. S.; Leszczynski, J.; Isayev, O. Accurate and Transferable Multitask Prediction of Chemical Properties with an Atoms-in-Molecules Neural Network. Sci. Adv. 2019, 5 (8), eaav6490. <br><a href="https://doi.org/10.1126/sciadv.aav6490" rel="nofollow">https://doi.org/10.1126/sciadv.aav6490</a></p> </li> <li> <div>&nbsp;</div> </li> </ul> <p><em>Source dataset, released with CCO 1.0 Universal License:</em></p> <ul> <li>Smith, Justin S; Zubatyuk, Roman; Nebgen, Benjamin; Lubbers, Nicholas; Barros, Kipton; Roitberg, Adrian; et al. (2020). The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules. figshare. Collection. <a href="https://doi.org/10.6084/m9.figshare.c.4712477.v1">https://doi.org/10.6084/m9.figshare.c.4712477.v1</a></li> </ul> <p><em>Github repository:</em></p> <ul> <li><a href="https://github.com/aiqm/ANI1x_datasets"><em>https://github.com/aiqm/ANI1x_datasets</em></a></li> </ul>