modelforge curated dataset: QM9

Modelforge Curated QM9 Dataset:- Full dataset- Version: full_dataset_v1.2: This provides a curated hdf5 file for a subset of the QM9 dataset to be used for testing purposes, designed to be compatible with modelforge, an infrastructure to implement and train NNPs. This test dataset contains 133885 systems with a single configuration for each unique molecule. - This corrects a bug in the prior v1.1 that may have resulted in an incorrect value of the computed dipole moments. When applicable, the units of properties are provided in the datafile, encoded as strings compatible with the openff-units package. For more information about the structure of the data file, please see the following: https://github.com/choderalab/modelforge/wiki/Dataset-and-curation#curation-module Properties Included: atomic_numbers positions "per_atom" "nanometer" partial_charges "per_atom" "elementary_charge" polarizability "per_system" "nanometer ** 3" dipole_moment_per_system (note, computed from partial charges) "per_system" "elementary_charge * nanometer" dipole_moment_scalar_per_system (note, computed from partial charges) "per_system" "elementary_charge * nanometer" energy_of_homo "per_system" "kilojoule_per_mole" lumo-homo_gap "per_system" "kilojoule_per_mole" zero_point_vibrational_energy "per_system" "kilojoule_per_mole" internal_energy_at_298.15K "per_system" "kilojoule_per_mole" internal_energy_at_0K "per_system" "kilojoule_per_mole" enthalpy_at_298.15K "per_system" "kilojoule_per_mole" free_energy_at_298.15K "per_system" "kilojoule_per_mole" heat_capacity_at_298.15K "per_system" "kilojoule_per_mole / kelvin" rotational_constants "per_system" "gigahertz" harmonic_vibrational_frequencies "per_system" "1 / centimeter" electronic_spatial_extent "per_system" "nanometer ** 2" smiles_gdb-17 "meta_data" "meta_data" inchi_corina "meta_data" inchi_b3lyp "meta_data" idx "meta_data" tag "meta_data" Original Source: 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. Citations: Original publication: Ramakrishnan, R., Dral, P., Rupp, M. et al."Quantum chemistry structures and properties of 134 kilo molecules." Sci Data 1, 140022 (2014). https://doi.org/10.1038/sdata.2014.22 Source dataset, released with CCO 1.0 Universal license: Ramakrishnan, Raghunathan; Dral, Pavlo; Rupp, Matthias; Anatole von Lilienfeld, O. (2014). Quantum chemistry structures and properties of 134 kilo molecules. figshare. Collection. https://doi.org/10.6084/m9.figshare.c.978904.v5