├── Dreiding_constants.py ├── Dreiding_construction.py ├── LICENSE ├── README.md ├── UFF4MOF_constants.py ├── UFF4MOF_construction.py ├── UFF_constants.py ├── UFF_construction.py ├── ZIFFF_constants.py ├── ZIFFF_construction.py ├── advanced_run_scripts.py ├── atomic_data.py ├── cif2system.py ├── force_field_construction.py ├── gaff.dat ├── gaff.py ├── gaff2.dat ├── gaff2.py ├── main_conversion.py ├── pymatgen_cif2system.py ├── small_molecule_constants.py ├── small_molecule_construction.py ├── superimposition.py ├── test_run.py ├── validation ├── GULP_LAMMPS_comparison │ ├── GL_OPT_12c_Zr_1.xyz │ ├── GL_OPT_1B_2furan.xyz │ ├── GL_OPT_1B_2indole.xyz │ ├── GL_OPT_1B_2thiophene.xyz │ ├── GL_OPT_4c_Cu_1.xyz │ ├── GL_OPT_4c_Zn_1.xyz │ ├── GL_OPT_6c_Al_1.xyz │ ├── GL_OPT_6c_Cr_1.xyz │ ├── GL_OPT_6c_Zn_1.xyz │ └── energy_comp.tiff └── cif2lammps_validation.pptx ├── write_GULP_inputs.py ├── write_lammps_data.py ├── write_molecule_files.py ├── zeoliteFFs_construction.py └── zeolite_constants.py 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