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chem-db-qmof

Official

Fetch QMOF bandgaps and relaxed MOF CIFs.

Education & Research#chemistry#database query#CIF#materials project#MOF#mpcontribs#DFT structures
Authorlearningmatter-mit
Version1.0.0
Installs0

System Documentation

What problem does it solve?

Finding and downloading DFT-relaxed structures for Metal-Organic Frameworks (MOFs) from the Quantum MOF (QMOF) database is slow and error-prone when done manually, especially when you need structures matching specific identifiers or properties like bandgap.

Core Features & Use Cases

  • Database querying for MOFs: Retrieve contributions hosted on Materials Project’s MPContribs (project qmof) by formula and/or identifier to narrow to the material subset you care about.
  • Relaxed structure downloads (CIF): Download the corresponding relaxed crystal structures as .cif files for downstream simulation, benchmarking, or model input preparation.
  • Reproducible runs: Saves skill input configuration for traceability after queries complete.

Quick Start

Use the query script to download up to 5 relaxed CIF files for Zinc-containing MOFs by running: python .agents/skills/chem-db-qmof/scripts/query_qmof.py --formula "Zn" --max-results 5 --output-dir ./research/qmof_results

Dependency Matrix

Required Modules

mpcontribs-client

Components

scripts

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Please help me install this Skill:
Name: chem-db-qmof
Download link: https://github.com/learningmatter-mit/AtomisticSkills/archive/main.zip#chem-db-qmof

Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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