Indexé dans Registry
chem-db-qmof
Query the Quantum MOF (QMOF) database via Materials Project's MPContribs platform for DFT-computed properties (bandgap) and optimized crystal structures of Metal-Organic Frameworks.
Vue d’ensemble
Query the Quantum MOF (QMOF) database via Materials Project's MPContribs platform for DFT-computed properties (bandgap) and optimized crystal structures of Metal-Organic Frameworks.
Lire la documentation complète
Documentation source, pas des instructions pour ce site. Vérifiez les permissions avant d’exécuter des commandes.
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-clientmust be installed. - Environment: Execution happens in the
base-agentenvironment. - Credentials: Requires the standard Materials Project API key exported as
MP_API_KEY.
Instructions
- Query Database: Use the provided script
query_qmof.pyto search by formula or identifier.
# Env: base-agent
python .agents/skills/chem-db-qmof/scripts/query_qmof.py \
--formula "Zn" \
--max-results 5 \
--output-dir ./research/qmof_results
Available Arguments:
--formula: Search by chemical formula or elements (e.g.,Zn,O,C).--identifier: Search by specific CSD refcode or MOF common name (e.g.,KAXQIL).--max-results: Maximum number of structures to download (default: 5).--output-dir: Directory to save the resulting.ciffiles.
Examples
Example 1: Automated testing script (Zinc MOF)
# Env: base-agent
bash .agents/skills/chem-db-qmof/examples/test_qmof.sh
Example 2: Query for 5 MOFs containing Zinc manually
# Env: base-agent
python .agents/skills/chem-db-qmof/scripts/query_qmof.py \
--formula "Zn" \
--max-results 5 \
--output-dir ./results/qmof_zn
Example 2: Retrieve a specific MOF by identifier
# Env: base-agent
python .agents/skills/chem-db-qmof/scripts/query_qmof.py \
--identifier "KAXQIL" \
--max-results 1 \
--output-dir ./results/qmof_kaxqil
Constraints
- API Limits: The Materials Project/MPContribs API has rate limits. Do not use extremely large values for
--max-resultsunless necessary. - Availability: If you cannot find a MOF in QMOF via the script, or if the API query is overly complex, you can also search the QMOF database manually through the Materials Project web interface under the "Contributions" section.
Author: Bowen Deng Contact: GitHub @learningmatter-mit
Métadonnées du fichier
name: chem-db-qmof description: Query the Quantum MOF (QMOF) database via Materials Project's MPContribs platform for DFT-computed properties (bandgap) and optimized crystal structures of Metal-Organic Frameworks. category: [materials, chemistry]
Voir le texte original
---
name: chem-db-qmof
description: Query the Quantum MOF (QMOF) database via Materials Project's MPContribs platform for DFT-computed properties (bandgap) and optimized crystal structures of Metal-Organic Frameworks.
category: [materials, chemistry]
---
# 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
1. **Query Database**: Use the provided script `query_qmof.py` to search by formula or identifier.
```bash
# Env: base-agent
python .agents/skills/chem-db-qmof/scripts/query_qmof.py \
--formula "Zn" \
--max-results 5 \
--output-dir ./research/qmof_results
```
### Available Arguments:
- `--formula`: Search by chemical formula or elements (e.g., `Zn,O,C`).
- `--identifier`: Search by specific CSD refcode or MOF common name (e.g., `KAXQIL`).
- `--max-results`: Maximum number of structures to download (default: 5).
- `--output-dir`: Directory to save the resulting `.cif` files.
## Examples
**Example 1: Automated testing script (Zinc MOF)**
```bash
# Env: base-agent
bash .agents/skills/chem-db-qmof/examples/test_qmof.sh
```
**Example 2: Query for 5 MOFs containing Zinc manually**
```bash
# Env: base-agent
python .agents/skills/chem-db-qmof/scripts/query_qmof.py \
--formula "Zn" \
--max-results 5 \
--output-dir ./results/qmof_zn
```
**Example 2: Retrieve a specific MOF by identifier**
```bash
# Env: base-agent
python .agents/skills/chem-db-qmof/scripts/query_qmof.py \
--identifier "KAXQIL" \
--max-results 1 \
--output-dir ./results/qmof_kaxqil
```
## Constraints
- **API Limits**: The Materials Project/MPContribs API has rate limits. Do not use extremely large values for `--max-results` unless necessary.
- **Availability**: If you cannot find a MOF in QMOF via the script, or if the API query is overly complex, you can also search the QMOF database manually through the Materials Project web interface under the "Contributions" section.
---
**Author:** Bowen Deng
**Contact:** [GitHub @learningmatter-mit](https://github.com/learningmatter-mit)
Examiner la source
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- Licence
- MIT
- Prix non confirmé
- Le prix n’est pas confirmé. Les liens existants vers les sources et l’installation restent disponibles.
Gratuit à obtenir ne signifie pas gratuit à utiliser. Le prix ne constitue pas une évaluation de sécurité. Soumettre un prix →
Source du skill enregistrée
Un chemin vers les instructions est enregistré. Cela ne constitue pas un test, une garantie de sécurité ou de compatibilité.
Réviser avant installation: Éviter l’installation automatique
Licence: MIT
- Dependency or permission surface needs review
- Permission surface may require sandboxing
- The SKILL.md example code block for 'Example 1' appears to have a formatting issue (unclosed code fence) in the provided excerpt, though the actual file may be correct.
- The script snippet in the documentation is truncated, but the full script is present in the repository.
- Quality score needs review
- Permission surface needs review: secrets or environment access, shell or command execution
- Stars/forks activity: 161 stars, 24 forks; issue activity unavailable in current metadata
- Dependency/runtime risk: command execution surface, credential or environment access
- Permission surface: secrets or environment access, shell or command execution
Les outils sont des indications de métadonnées, pas une compatibilité testée. Les prompts sont des suggestions.
Commencer par une petite tâche
- 1Lisez la source et confirmez entrées, résultats, dépendances et permissions.
- 2Demandez un plan à l’agent. Approuvez la configuration et les coûts avant un test isolé.
- 3Vérifiez résultats et fichiers modifiés. Signalez uniquement ce qui a été exécuté et conservez la révision source.
Vérifiez les dépendances, clés API et frais externes dans la source. Un dépôt public ne rend pas tous les services gratuits.
Source et conseils d’utilisation
Métadonnées et examens sont indicatifs. Popularité, découverte et exécution réussie sont des faits distincts.
- Dépôt source
- learningmatter-mit/AtomisticSkills
- Licence
- MIT
- Version
- 1.0.0
- Dernier push GitHub
- 3 sept. 2026
- Registre mis à jour
- 6 sept. 2026
- Chemin des instructions
- .agents/skills/chem-db-qmof/SKILL.md @ d1f7ecfda2cd
Version déclarée dans le registre ; vérifiez les versions de la source.
Qualité
66/100
Prometteur
Confiance
56/100
Do not auto-install
Audit
72/100
Revue nécessaire
- Dependency or permission surface needs review
- Permission surface may require sandboxing
- The SKILL.md example code block for 'Example 1' appears to have a formatting issue (unclosed code fence) in the provided excerpt, though the actual file may be correct.
- The script snippet in the documentation is truncated, but the full script is present in the repository.
- Quality score needs review
- Permission surface needs review: secrets or environment access, shell or command execution
- Stars/forks activity: 161 stars, 24 forks; issue activity unavailable in current metadata
- Dependency/runtime risk: command execution surface, credential or environment access
- Permission surface: secrets or environment access, shell or command execution
- Verified installs
- —
- Résultats
- —
Copier ne signifie pas installer. Les compteurs nécessitent un rapport de réussite et ne garantissent pas la qualité globale.
Accès agent
L’API Registry fournit les signaux de décision, confiance, audit, cas d’usage et installation sans analyser l’interface.
Plus de détails
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}Pour le créateur
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