Content of the directories:
* DFT_binding_energies - input and output files for CP2K (v5.1), used to compute the interactions between the MOFs and the catalyst
* force_fields - force field .def files used for the Monte Carlo calculations in Raspa (v2.0.30)
* raspa_inputs - simulation.input files used for the Monte Carlo calculations in Raspa (v2.0.30)
* structures_PBEsol_REPEAT - CIF files with partial charges computed from the REPEAT scheme
* zeopp_input_outputs - input and output files for the caluculation of the probe-occupiable pore volume in Zeo++ (v0.3)