In Progress ..
- molmod
- ASE
- Q-Chem
Generate unique zeolite structures (1 or 2 Al atoms substituting Si, and compensating cations/protons)
python main.py
- functions.py [common useful functions]
- adsorbate.py [scripts specific to adding adsorbates]
- choice of adsorbate (H, NH3, Pd)
- xyz file of original zeolite structure (placed under original_structures folders)
- index of T-atom (Si atoms) to be replaced with the first Al atom
- number of terminal H atoms in the original structure (needed to eliminate dangling bonds from terminal Si in the cluster)
- adsorbed metals oxidation states and compositions
- generate structures of the zeolites (under structures_saved)
- data file (json) containing information on each generated structure (under data directory)
Create Q-Chem input files for desired structures
python create_input.py
- index of the first structure
- index of the last structure
- calculation type (optimization or single-point)
generate input file for each calculation in a new folder (under calculations directory)
Run desired calculations (under calculations directory)
TBA