This is a repository containing the supporting information, simulation utilities, and Fe4S4-BDT MOF databank.
This is the library containing the equilibrated structures of the iron-sulfur BDT MOFs with different cations along with the energies and properties mentioned in the paper.
This includes python-based codes for MOF generation, cation deposition, equilibration, and free energy calculation, which is suitable for small-scale simulations and requires more attention. For more details, see the README in automated_scripts.
This is a high-throughput screening pipeline once all the input files and parameter files are generated. For more details, see the README in simulation_untilities.