modelforge curated dataset: tmQM

<h1><strong>Modelforge Curated tmQM Dataset:&nbsp;<br>- D</strong><strong>ataset restricted to [Pd, Zn, Fe, or Cu] and [C, H, P, S, O, N, F, Cl, or Br]<br></strong><strong>-&nbsp;</strong><strong>Version: PdZnFeCu_CHPSONFClBr_nc_1000_v1.1</strong></h1> <div> <div> <p>This dataset contains a subset of the tmQM dataset, with 1000 unique systems with 1000 total configurations (1 configuration per system). This dataset is limited to systems that contain transition metals Pd, Zn, Fe, or Cu, and also only contain elements C, H, P, S, O, N, F, Cl, or Br.<br><br></p> </div> </div> <div>The full&nbsp; tmQM dataset contains the geometries and properties of 108,541 mononuclear complexes extracted from the Cambridge Structural Database, including Werner, bioinorganic, and organometallic complexes based on a large variety of organic ligands and 30 transition metals (the 3d, 4d, and 5d from groups 3 to 12). All complexes are closed-shell, with a formal charge in the range {+1, 0, &minus;1}e.&nbsp;</div> <div>&nbsp;</div> <div>This provides a curated hdf5 file for a subset of the tmQM dataset (release 13Aug2024) designed to be compatible with&nbsp;<a href="https://github.com/choderalab/modelforge">modelforge</a>, an infrastructure to implement and train NNPs. &nbsp;This dataset contains 1000 unique systems with 1000 total configurations (1 configuration per system), designed to be used for testing.&nbsp;</div> <p>The original tmQM repository (<a href="https://github.com/uiocompcat/tmQM">https://github.com/uiocompcat/tmQM</a>) was forked and a release made that corresponds to the data committed on 13 August 2024 (<a href="https://github.com/chrisiacovella/tmQM/releases/tag/2024Aug13">https://github.com/chrisiacovella/tmQM/releases/tag/2024Aug13</a>).</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 dataset is compatible with modelforge hdf5 schema 2.</p> <h2>Original Citation:</h2> <p>David Balcells and Bastian Bjerkem Skjelstad,<br>tmQM Dataset&mdash;Quantum Geometries and Properties of 86k Transition Metal Complexes<br>Journal of Chemical Information and Modeling 2020 60 (12), 6135-6146<br>DOI: 10.1021/acs.jcim.0c01041</p> <h2>Properties Included: &nbsp; &nbsp;&nbsp;&nbsp;</h2> <ul> <li>atomic_numbers&nbsp;&nbsp;</li> <li>positions &nbsp; &nbsp; &nbsp;&nbsp; <ul> <li>"per_atom"</li> <li>"nanometer"</li> </ul> </li> <li>partial_charges&nbsp; <ul> <li>"per_atom"</li> <li>"elementary_charge"</li> </ul> </li> <li>total_charge &nbsp;&nbsp;&nbsp; <ul> <li>"per_system"</li> <li>"elementary_charge"</li> </ul> </li> <li>spin_multiplicities &nbsp; &nbsp;&nbsp; <ul> <li>"per_system"</li> <li>"dimensionless"</li> </ul> </li> <li>electronic_energy &nbsp; &nbsp; &nbsp;&nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>dispersion_energy &nbsp; &nbsp; &nbsp;&nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>total_energy &nbsp;&nbsp;&nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>dipole_moment_magnitude&nbsp; <ul> <li>"per_system"</li> <li>"elementary_charge * nanometer"</li> </ul> </li> <li>dipole_moment_computed&nbsp;&nbsp; <ul> <li>"per_system"</li> <li>"elementary_charge * nanometer"</li> </ul> </li> <li>dipole_moment_computed_scaled &nbsp;&nbsp; <ul> <li>"per_system"</li> <li>"elementary_charge * nanometer"</li> </ul> </li> <li>energy_of_lumo&nbsp;&nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>energy_of_homo&nbsp;&nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>homo_lumo_gap &nbsp;&nbsp; <ul> <li>"per_system"</li> <li>"kilojoule_per_mole"</li> </ul> </li> <li>stoichiometry &nbsp; <ul> <li>"meta_data"</li> </ul> </li> <li>metal_n_ligands <ul> <li>&nbsp;"meta_data"</li> </ul> </li> <li>metal_center_charge &nbsp; &nbsp;&nbsp; <ul> <li>"meta_data"</li> </ul> </li> </ul>