AIMNet-NSE test datasets

Ions-16 and ChEMBL-20 datasets used to test the performance of the AIMNet-NSE model. The datasets contain PBE0/ma-Def2-SVP energies and NBO atomic charges for the non-equilibrium conformers of neutral organic molecules randomly sampled from the PubChem database (Ions-16) and B97-3c optimized conformations of neutral organic molecules randomly sampled from the ChEMBL database (ChEMBL-20). The number in the dataset name corresponds to the maximum number of non-hydrogen atoms in the molecules. The dataset which was used for training the AIMNet-NSE model contains molecules up to 12 non-H atoms, whereas Ions-16 and ChEMBL-20 contain the molecules with 13 non-hydrogen atoms or more. The datasets are formatted as HDF5 files. Data group names have the format as <code>_???</code>, where <code>???</code> corresponds to the number of atoms in molecules. Each group contains data for M molecules, each with <code>N</code> atoms. The groups contain the following datasets: Name Data type Shape Description<br> mol_id S24 M Molecule ID<br> coord float32 M, N, 3 Cartesian coordinates, Å<br> numbers uint8 M, N Atomic numbers<br> charge int8 M Molecular charge<br> mult unit8 M Spin multiplicity<br> energy float64 M PBE0/ma-def2-SVP energy, eV<br> charges float32 M, N, 2 α and β NBO charges