# 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.

- **Type:** Skill
- **Install:** `agentstack add skill-learningmatter-mit-atomisticskills-chem-db-qmof`
- **Verified:** Yes — security-reviewed for prompt injection and unsafe behavior
- **Seller:** [learningmatter-mit](https://agentstack.voostack.com/s/learningmatter-mit)
- **Installs:** 0
- **Category:** [Databases](https://agentstack.voostack.com/c/databases)
- **Latest version:** 0.1.0
- **License:** MIT
- **Upstream author:** [learningmatter-mit](https://github.com/learningmatter-mit)
- **Source:** https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-db-qmof
- **Website:** https://arxiv.org/abs/2605.24002

## Install

```sh
agentstack add skill-learningmatter-mit-atomisticskills-chem-db-qmof
```

Requires the [AgentStack CLI](https://agentstack.voostack.com/docs/cli). Works with Claude Code, Cursor, and any MCP-compatible agent.

## About

# 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)

## Source & license

This open-source skill is cataloged on AgentStack and links to its original source — we do not rehost the code.

- **Author:** [learningmatter-mit](https://github.com/learningmatter-mit)
- **Source:** [learningmatter-mit/AtomisticSkills](https://github.com/learningmatter-mit/AtomisticSkills)
- **License:** MIT
- **Homepage:** https://arxiv.org/abs/2605.24002

Install and usage instructions live in the source repository linked above.

## Pricing

- **Free** — Free

## Security capabilities

Automated source analysis of v0.1.0 — what this tool can access:

- **Network access:** no
- **Filesystem access:** no
- **Shell / process execution:** no
- **Environment & secrets:** no
- **Dynamic code execution:** no

*"Yes" means the capability is present in the source — more access means more to trust, not that it is unsafe.*


## Versions

- **0.1.0** — security scan: passed — Imported from the upstream source.

## Links

- Listing page: https://agentstack.voostack.com/l/skill-learningmatter-mit-atomisticskills-chem-db-qmof
- Seller: https://agentstack.voostack.com/s/learningmatter-mit
- Browse the marketplace: https://agentstack.voostack.com/browse

---
Listed on AgentStack — the marketplace for AI agent skills and MCP servers. Every listing is security-reviewed. Creators keep 70%.