chem-db-qmof

Goal

To retrieve computational data and relaxed crystal structures (.cif) for roughly 20,000 Metal-Organic Frameworks (MOFs) that have been thoroughly characterized using DFT. QMOF is hosted by the Materials Project under the "MPContribs" project (qmof). This skill allows you to retrieve relaxed CIF structures by reference name, CSD refcode, or specific structural/electronic properties like bandgap.

Prerequisites

Dependency: mpcontribs-client must be installed.
Environment: Execution happens in the base-agent environment.
Credentials: Requires the standard Materials Project API key exported as MP_API_KEY.

Instructions

Query Database: Use the provided script query_qmof.py to search by formula or identifier.