Dataset for "Investigating the temperature-induced expansion of MIL-53 under different gas environments using molecular simulations"

Supporting dataset for: “Investigating the temperature-induced expansion of MIL-53 under different gas environments using molecular simulations”, Konstantin Stracke and Jack D. Evans, 2024 Contains (in a zipped directory): data: volumes, Nr. adsorption, free energies, coefficient for polynomial fit of G in .pickle format data: structure files of MIL53 under CO2 in .cif data: input files with potential parameters code: python scripts for calculating free energy, fitting LJ to MM3 code: python scripts for plotting all figures from data in paper code: refined mc/md code