Data curated by the QCArchive team, originally sourced from quantum-machine.org. Water-solvated protein fragments with up to 8 heavy atoms. Configurations are generated from MD, evaluated at the revPBE-D3(BJ)/def2-TZVP level of theory. Also included are fragment dimers and clusters of up to 40 water molecules. For more information, see http://qcarchive.molssi.org/apps/ml_datasets/.

{"references": ["Unke, O. T. & Meuwly, M. PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges. J. Chem. Theory Comput., 2019, 15, 3678-3693. https://doi.org/10.1021/acs.jctc.9b00181", "Unke, O. T. & Meuwly, M. Solvated protein fragments. Zenodo, 2019. https://zenodo.org/record/2605372"]}