QuickFF forcefield files for metal organic frameworks, LAMMPS input format (Qff_forcefields.zip)

This zip file contains structures and flexible force field parameters for 5418 metal organic frameworks (MOFs). We sourced the MOF structures from the Quantum MOF (QMOF) database of Rosen et al. (https://doi.org/10.1016/j.matt.2021.02.015). The QMOF database contains 14204 DFT-optimized MOF structures (sourced previously from the Cambridge Structural Database). We performed DFT vibrational frequency calculations on the MOF structures using the Vienna Ab Initio Simulations Package (VASP). The parameters used for our DFT calculations were consistent with those used by Rosen et al.  We fit flexible force field parameters for each MOF using the QuickFF software (https://doi.org/10.1002/jcc.25173), based on the DFT Hessian obtained from vibrational frequency calculations. QuickFF fits the flexible bond terms while taking into account classical force field components, including electrostatic and Lennard Jones (LJ) potentials. Density Derived Electrostatic and Chemical 6 (DDEC6) partial atomic charges were used along with universal force field (UFF) van der Waals parameters for the MOF atoms. The TraPPE force field parameters were used for the CO2 atoms. Force fields were successfully obtained for 5418 MOFs and used to simulate CO2 sorption and self-diffusion.  The dataset deposited here contains the structures and QuickFF force field parameters for the MOFs (LAMMPS input files).