modelforge curated dataset: SPICE 1

Modelforge Curated SPICE 1 Dataset:-full dataset, limited to [H, C, N, O, F, Cl, S]-Version: full_dataset_HCNOFClS_v1.1 This provides a curated hdf5 file for the SPICE 1 dataset (release v1.1.4) designed to be compatible with modelforge, an infrastructure to implement and train NNPs. This dataset contains 16565 unique records for 976408 total configurations. The dataset is limited to the elements that are compatible with the ANI2x NNP: [H, C, N, O, F, Cl, S]. When applicable, the units of properties are provided in the datafile, encoded as strings compatible with the openff-units package. This is compatible with modelforge HDF5 schema 2. 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" dft_total_force "per_atom" "kilojoule_per_mole / nanometer" mbis_charges "per_atom" "elementary_charge" mbis_dipoles "per_atom" "elementary_charge * nanometer" mbis_quadrupoles "per_atom" "elementary_charge * nanometer ** 2" mbis_octupoles "per_atom" "elementary_charge * nanometer ** 3" mayer_indices "per_atom" "dimensionless" wiberg_lowdin_indices "per_atom" "dimensionless" total_charge "per_system" "elementary_charge" dft_total_energy "per_system" "kilojoule_per_mole" formation_energy "per_system" "kilojoule_per_mole" scf_dipole "per_system" "elementary_charge * nanometer" scf_quadrupole "per_system" "elementary_charge * nanometer ** 2" smiles "meta_data" Source Dataset: Small-molecule/Protein Interaction Chemical Energies (SPICE). The SPICE dataset contains 1.1 million conformations for a diverse set of small molecules, dimers, dipeptides, and solvated amino acids. It includes 15 elements, charged and uncharged molecules, and a wide range of covalent and non-covalent interactions. It provides both forces and energies calculated at the ωB97M-D3(BJ)/def2-TZVPPD level of theory, using Psi4 1.4.1 along with other useful quantities such as multipole moments and bond orders. Citations: Original publication: Eastman, P., Behara, P.K., Dotson, D.L. et al. SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials. Sci Data 10, 11 (2023). https://doi.org/10.1038/s41597-022-01882-6 Source dataset, released with CCO 1.0 Universal license: Eastman, P., Behara, P. K., Dotson, D., Galvelis, R., Herr, J., Horton, J., Mao, Y., Chodera, J., Pritchard, B., Wang, Y., De Fabritiis, G., & Markland, T. (2022). SPICE 1.1.4 (1.1.4) [Data set]. Zenodo. https://doi.org/10.5281/zenodo.8222043