chem-db-mof
Installation
SKILL.md
chem-db-mof
Goal
Provide a unified interface for retrieving Metal-Organic Framework (MOF) crystal structures from multiple curated databases. Currently supported:
| Database | Alias | Size | Access | Structures |
|---|---|---|---|---|
| Quantum MOF (QMOF) | qmof |
~20,000 DFT-relaxed | MPContribs API | DFT-optimized CIFs + bandgaps |
| ARC-MOF DB7 (Majumdar et al.) | arcmof-majumdar |
12,316 hypothetical | Zenodo stream | CIFs with REPEAT partial charges |
Prerequisites
- Environment:
base-agent - Packages:
mpcontribs-client,requests,pandas,pymatgen - Credentials:
MP_API_KEYenvironment variable (required forqmofonly)