QCell: Comprehensive Quantum-Mechanical Dataset Spanning Diverse Biomolecular Fragments

The QCell dataset provides quantum-mechanical reference data for lipids, sugars, nucleic acids, solvated ions, water, and molecular dimers (sourced from DES370K), computed at the PBE0+MBD(-NL) level of theory using the FHI-aims code. Each HDF5 archive contains atomic structures and a set of associated energy, force, and electronic properties. Helper script is provided to convert the data into extxyz format. Additionally, an archive containing the preconverted extxyz files with the most relevant properties is included. An example of the FHI-aims control.in settings file is also provided. More details are available in the paper: https://doi.org/10.1088/3050-287X/ae5267. Pre-processing scripts are available in the GitHub repository: https://github.com/general-molecular-simulations/qcell.