Diindeks di 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.
Ringkasan
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.
Baca dokumentasi lengkap
Dokumentasi sumber, bukan instruksi untuk situs ini. Periksa izin sebelum menjalankan perintah.
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
Metadata berkas
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]
Lihat teks asli
---
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)
Tinjau sumber
Harga dan biaya penggunaan
- Dapatkan skill
- Harga belum dikonfirmasi
- Jalankan
- Persyaratan belum dikonfirmasi. Periksa biaya agen, API, dan layanan di sumbernya.
- Lisensi
- MIT
- Harga belum dikonfirmasi
- Harga belum dikonfirmasi. Tautan sumber dan instalasi yang ada tetap tersedia.
Gratis diperoleh bukan berarti gratis dijalankan. Harga bukan penilaian keamanan. Kirim informasi harga →
Sumber skill tercatat
Jalur instruksi telah dicatat. Ini bukan uji eksekusi, jaminan keamanan, atau sertifikasi kompatibilitas.
Tinjau sebelum memasang: Hindari pemasangan otomatis
Lisensi: 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
Daftar alat adalah petunjuk metadata, bukan kompatibilitas teruji. Prompt adalah saran.
Mulai dengan tugas kecil
- 1Baca sumber dan pastikan masukan, keluaran, dependensi, serta izin.
- 2Minta rencana dari agent. Setujui pengaturan dan biaya sebelum uji terisolasi.
- 3Periksa hasil dan berkas yang berubah. Laporkan hanya yang dijalankan dan simpan revisi sumber.
Periksa dependensi, kunci API, dan biaya layanan pihak ketiga pada sumber. Repositori publik tidak berarti semua layanan gratis.
Sumber dan catatan penggunaan
Metadata dan tinjauan bersifat saran. Popularitas, penemuan sumber, dan keberhasilan eksekusi adalah fakta berbeda.
- Repositori sumber
- learningmatter-mit/AtomisticSkills
- Lisensi
- MIT
- Versi
- 1.0.0
- Push GitHub terakhir
- 3 Sep 2026
- Direktori diperbarui
- 6 Sep 2026
- Jalur instruksi
- .agents/skills/chem-db-qmof/SKILL.md @ d1f7ecfda2cd
Versi dilaporkan dalam metadata direktori; periksa rilis sumber.
Kualitas
66/100
Menjanjikan
Kepercayaan
56/100
Do not auto-install
Audit
72/100
Perlu ditinjau
- 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
- —
- Hasil
- —
Menyalin bukan memasang. Jumlah instalasi memerlukan laporan berhasil dan bukan jaminan kualitas menyeluruh.
Akses agent
API Registry menyediakan sinyal keputusan, kepercayaan, audit, use case, dan pemasangan tanpa mengikis UI.
Detail lainnya
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}Untuk kreator
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