chem-db-mof

To download MOF CIF files from the QMOF database, you can query it using element or formula filters. This requires an MP_API_KEY for access via the MPContribs interface to retrieve the curated crystal structures.

Yes, you can filter MOF crystal structures by specific elements before downloading. The skill supports element and formula filtering for QMOF, and element and identifier filtering for the ARC-MOF DB7 dataset.

The best way to get curated MOF datasets for machine learning pipelines is by querying unified databases like QMOF and ARC-MOF DB7. This retrieves consistent, pre-defined CIF outputs and metadata for downstream screening and modeling.

No, you do not need an MP_API_KEY to retrieve ARC-MOF DB7 CIF structures. The MP_API_KEY is only required for accessing the QMOF database, while ARC-MOF DB7 is accessed via Zenodo with streamed tarball extraction.

The ARC-MOF DB7 CIF download process handles large datasets efficiently by using cached metadata and streamed tarball extraction. This allows you to download targeted subsets of structures directly to your output directory.

The skill relies on dependencies like pymatgen and pandas for processing, but specific limitations depend on your downstream materials screening workflow. It provides reproducible CIF outputs and subset metadata to ensure consistency for your simulations.