modelforge curated dataset: QM9

Modelforge Curated QM9 Dataset:- 1000 conformer test set- Version: nc_1000_v1.1: 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 1000 configurations, 1 for each unique system. 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 "per_system" "elementary_charge * nanometer" dipole_moment_scalar_per_system "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