Structure Databases: Predicted Influence of Organic Structure Directing Agents on Al Distributions in CHA Zeolites

Files include:

1. A database includes the structures of 5 different isolated OSDA and their potential energies.
2. A database includes the structures of all 139 distinct 3 Al 36-T CHA and their potential energies.
3. A database includes the structures of all structures of 5 different isolated OSDA in CHA and their potential energies.
4. Sample INCARs (VASP input file)
5. A notebook (python) to illustrate how to extract data from the databases.
6. A notebook (python) to illustrate how to generate figures in the paper from the databases.