chem-db-qmof

To download DFT-relaxed MOF CIF structures from the QMOF database, run the query_qmof.py script with specific formulas or identifiers to fetch and save the crystal structure files to your designated output directory.

Yes, querying QMOF contributions on the Materials Project requires an MP_API_KEY environment variable to authenticate access via the mpcontribs-client dependency for retrieving DFT-computed properties and structures.

You can retrieve MOF bandgaps and electronic properties by inputting specific chemical formulas into the query script, which filters QMOF database contributions to narrow down your dataset for atomistic materials workflows.

Automating QMOF database queries for dataset building is best achieved by running the query_qmof.py script, which programmatically fetches DFT-computed properties and downloads matching relaxed CIF structures.

You can control the number of relaxed CIF files downloaded from the QMOF database by specifying the max-results argument in the query script, allowing targeted dataset building without retrieving the entire database.