Indexado en 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.
Resumen
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.
Leer documentación completa
Documentación de origen, no instrucciones para este sitio. Revisa los permisos antes de ejecutar comandos.
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
Metadatos del archivo
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]
Ver texto 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)
Revisar el código fuente
Precio y costes de ejecución
- Obtener el skill
- Precio sin confirmar
- Ejecutarlo
- Requisitos sin confirmar. Consulta los costes del agente, API y servicios en la fuente.
- Licencia
- MIT
- Precio sin confirmar
- No hemos confirmado el precio. Los enlaces existentes al código y a la instalación siguen disponibles.
Obtener gratis no significa ejecutar gratis. El precio no es una evaluación de seguridad. Enviar información de precio →
Fuente del skill registrada
La ruta de instrucciones está registrada. No implica pruebas de ejecución, seguridad ni compatibilidad.
Revisar antes de instalar: Evitar instalación automática
Licencia: 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
Las herramientas son indicios de metadatos, no compatibilidad probada. Los prompts son sugerencias.
Empieza con una tarea pequeña
- 1Lee la fuente y confirma entradas, resultados, dependencias y permisos.
- 2Pide un plan al agente. Aprueba la configuración y los costes antes de probar en un entorno aislado.
- 3Comprueba resultados y archivos modificados. Informa solo de lo ejecutado y conserva la revisión de la fuente.
Consulta dependencias, claves API y costes externos en la fuente. Un repositorio público no implica servicios gratuitos.
Fuente y notas de uso
Los metadatos y revisiones son orientativos. Popularidad, descubrimiento y ejecución correcta son hechos distintos.
- Repositorio fuente
- learningmatter-mit/AtomisticSkills
- Licencia
- MIT
- Versión
- 1.0.0
- Último push de GitHub
- 3 sept 2026
- Registro actualizado
- 6 sept 2026
- Ruta de instrucciones
- .agents/skills/chem-db-qmof/SKILL.md @ d1f7ecfda2cd
Versión declarada en el registro; consulta las versiones de la fuente.
Calidad
66/100
Prometedor
Confianza
56/100
Do not auto-install
Auditoría
72/100
Requiere revisión
- 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
- —
- Resultados
- —
Copiar no es instalar. Los recuentos requieren un informe de instalación correcta, no garantizan calidad general.
Acceso para agentes
La API Registry expone señales de decisión, confianza, auditoría, casos de uso e instalación sin raspar la interfaz.
Más detalles
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}Para el creador
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