Dataset for "Bias Deletion Metadynamics Revealing Volume-Rotation Coupling Mechanisms in Metal-Organic Frameworks"

Supporting dataset for: “Bias Deletion Metadynamics Revealing Volume-Rotation Coupling Mechanisms in Metal-Organic Frameworks”, Konstantin Stracke and Jack D. Evans, 2025 Contains (in a zipped directory): data: Input files and simulation data for systems including Alanine-dipeptide, TPA, CAU-13, MIL-53, NU-2000, NU-2002, and MIL-cub. data: Raw simulation outputs such as bias positions (cvs.npy, hills.h5), trajectories (traj.xyz), and restart files (restart.h5). data: DFT energies and fitted parameters used for force field refinement. code: Python scripts for implementing and handling bias potentials within the yaff simulation package. code: Python scripts for fitting, comparing, and analyzing force field parameters against DFT results. code: A comprehensive set of Python scripts for post-processing simulation outputs, including the calculation and plotting of 1D and 2D free energy surfaces and histograms.