modelforge curated dataset: tmQM

Modelforge Curated tmQM Dataset: - full dataset- Version: full_dataset_v1.1 The 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, −1}e. This provides a curated hdf5 file for the tmQM dataset (release 13Aug2024) designed to be compatible with modelforge, an infrastructure to implement and train NNPs. This dataset contains 108541 unique systems with 108541 total configurations (1 configuration per system). The original tmQM repository (https://github.com/uiocompcat/tmQM) was forked and a release made that corresponds to the data committed on 13 August 2024 (https://github.com/chrisiacovella/tmQM/releases/tag/2024Aug13). When applicable, the units of properties are provided in the datafile, encoded as strings compatible with the openff-units package. This dataset is compatible with modelforge hdf5 schema 2. Original Citation: David Balcells and Bastian Bjerkem Skjelstad,tmQM Dataset—Quantum Geometries and Properties of 86k Transition Metal ComplexesJournal of Chemical Information and Modeling 2020 60 (12), 6135-6146DOI: 10.1021/acs.jcim.0c01041 Properties Included: atomic_numbers positions "per_atom" "nanometer" partial_charges "per_atom" "elementary_charge" total_charge "per_system" "elementary_charge" spin_multiplicities "per_system" "dimensionless" electronic_energy "per_system" "kilojoule_per_mole" dispersion_energy "per_system" "kilojoule_per_mole" total_energy "per_system" "kilojoule_per_mole" dipole_moment_magnitude "per_system" "elementary_charge * nanometer" dipole_moment_computed "per_system" "elementary_charge * nanometer" dipole_moment_computed_scaled "per_system" "elementary_charge * nanometer" energy_of_lumo "per_system" "kilojoule_per_mole" energy_of_homo "per_system" "kilojoule_per_mole" homo_lumo_gap "per_system" "kilojoule_per_mole" stoichiometry "meta_data" metal_n_ligands "meta_data" metal_center_charge "meta_data"