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Agent skill

Chem DB Qmof

by learningmatter-mit in learningmatter-mit/AtomisticSkills

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.

MITAuto-check passedResearch & Science

Install Chem DB Qmof

skills CLI
$ npx skills add learningmatter-mit/AtomisticSkills --skill chem-db-qmof -a claude-code

Project install by default; add -g for ~/.claude/skills/.

GitHub CLI
$ gh skill install learningmatter-mit/AtomisticSkills chem-db-qmof --agent claude-code

Project scope by default; add --scope user for a personal install. Needs GitHub CLI 2.90.0 or later (public preview).

Manual copy
$ git clone --depth 1 https://github.com/learningmatter-mit/AtomisticSkills.git skills-src && mkdir -p .claude/skills && cp -r skills-src/skills/chem-db-qmof .claude/skills/chem-db-qmof && rm -rf skills-src

Use ~/.claude/skills/ instead of .claude/skills for a personal install. The folder must contain SKILL.md.

Claude Code skills documentation · loads skills from .claude/skills/

Facts

Skill name
chem-db-qmof
GitHub stars
176
Token cost
~670 tokens
SKILL.md length
224 words
Files
3 (incl. scripts)
Skills in repo
129
Repo updated
First seen
Licence
MIT

At a glance

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.

  • Tasks that involve Physical and earth sciences
  • SKILL.md covers Goal, Prerequisites, Instructions and Examples, plus 1 more section
  • Runs Shell and Python scripts from its folder; calls bash; needs MP_API_KEY

What it does

Chem DB Qmof is an agent skill from learningmatter-mit/AtomisticSkills. 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.

Its SKILL.md is about 670 tokens, which your agent loads only when the skill is triggered. The skill folder holds 4 other files, including scripts (for example `examples/test_qmof.sh` and `scripts/query_qmof.py`).

It sits in Research & Science, covering Physical and earth sciences. The repository describes itself as: Integrating AtomisticSkills into Agentic IDEs (Cursor, Claude Code, Codex, Google Antigravity, Hermes Agent, etc). The licence is MIT.

When your agent uses it

  • Tasks that involve Physical and earth sciences

Example prompts

  • “/chem-db-qmof”

Requirements

  • Python 3
  • A Bash shell
  • A credential in MP_API_KEY

What it can do on your machine

Read from SKILL.md and the folder at commit 6257444. It shows what the files ask for, not the result of running them.

  • Tool permissions

    Pre-approves nothing: there is no allowed-tools line, so your agent's usual permission prompts apply.

    From allowed-tools in the SKILL.md frontmatter.

  • Runs code

    Ships 1 file in scripts/ (Shell and Python), which the agent can run.

    Shell commands in SKILL.md call:

    • bash

    From the folder's file list and the shell code blocks in SKILL.md.

  • Network

    Links to these hosts (documentation or services it may open):

    • github.com

    From URLs in SKILL.md, links to its own repository left out.

  • Credentials

    Names these keys or tokens, usually read from environment variables:

    • MP_API_KEY

    From names ending in _API_KEY, _TOKEN, _SECRET, _KEY or _PASSWORD in SKILL.md.

Context cost

Chem DB Qmof loads about 670 tokens when it runs. Until then it costs about 49 tokens; SKILL.md has 224 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it
~49
When it runs · the whole SKILL.md, loaded when a task matches
~670

Estimates: characters ÷ 4, the usual rule of thumb; real counts depend on the model's tokenizer. Scripts and assets cost tokens only if the agent reads them.

Safety

Auto-check passed

The automated check found no risky patterns in SKILL.md.

Automated static check — not a guarantee. Review scripts before installing. It scans the text of SKILL.md for risky patterns (piping downloads into a shell, reading credential files, hidden Unicode, destructive commands); the scripts in this folder are not scanned.

SKILL.md

The full file from learningmatter-mit/AtomisticSkills at commit 6257444, republished under its MIT licence (© learningmatter-mit). 224 words, ~670 tokens.

Download SKILL.mdSave it as .claude/skills/chem-db-qmof/SKILL.md (or your agent's skills folder). This skill also uses 2 other files; get the full folder from GitHub.
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.
metadata.category
materials, chemistry
metadata.venv
cpu

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 cpu 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
${CLAUDE_SKILL_DIR}/../../venv/run cpu python ${CLAUDE_SKILL_DIR}/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
bash ${CLAUDE_SKILL_DIR}/examples/test_qmof.sh

Example 2: Query for 5 MOFs containing Zinc manually

bash
${CLAUDE_SKILL_DIR}/../../venv/run cpu python ${CLAUDE_SKILL_DIR}/scripts/query_qmof.py \
    --formula "Zn" \
    --max-results 5 \
    --output-dir ./results/qmof_zn

Example 2: Retrieve a specific MOF by identifier

bash
${CLAUDE_SKILL_DIR}/../../venv/run cpu python ${CLAUDE_SKILL_DIR}/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

© learningmatter-mit, MIT. Rendered from Markdown: HTML in the file is shown as text, images as links, and headings moved down two levels. Raw file

Files

SKILL.md and 2 other files (scripts) in skills/chem-db-qmof of learningmatter-mit/AtomisticSkills.

  • SKILL.md
  • examples/test_qmof.sh
  • scripts/query_qmof.py

Open the folder on GitHubat commit 6257444

Compare with similar skills

Chem DB Qmof next to the 5 skills that share the most tags, products or categories with it. Stars are the repository's; “used in” counts other GitHub owners with a copy.

Chem DB Qmof compared with similar skills
SkillStarsUsed inTokensAuto-checkLicenceRepo updated
Chem DB Qmof this skilllearningmatter-mit/AtomisticSkills176—~670Automated safety check: PassMIT
Cantera Ignition DelayK-Dense-AI/scientific-agent-skills48k2 repos~2.2kAutomated safety check: PassMIT
AstropyzLanqing/codex-claude-academic-skills4.6k14 repos~2.9kAutomated safety check: PassBSD-3-Clause
PymatgenzLanqing/codex-claude-academic-skills4.6k12 repos~5kAutomated safety check: PassMIT
Weathertrpc-group/trpc-agent-go1.8k9 repos~591Automated safety check: PassApache-2.0
Pymol VisualizationChatMol/ChatMol372—~1.2kAutomated safety check: PassMIT

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Categories

Questions about Chem DB Qmof

What does Chem DB Qmof do?

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. Chem DB Qmof is an agent skill from learningmatter-mit/AtomisticSkills. 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.

When should I use Chem DB Qmof?

Chem DB Qmof fits situations like: tasks that involve Physical and earth sciences.

How do I install Chem DB Qmof in Claude Code?

Run `npx skills add learningmatter-mit/AtomisticSkills --skill chem-db-qmof -a claude-code`. Or copy the skill folder (skills/chem-db-qmof in learningmatter-mit/AtomisticSkills) into .claude/skills/chem-db-qmof in your project. Claude Code loads it when a task matches its description.

How do I install Chem DB Qmof in Codex?

Run `npx skills add learningmatter-mit/AtomisticSkills --skill chem-db-qmof -a codex`. Or copy the skill folder (skills/chem-db-qmof in learningmatter-mit/AtomisticSkills) into .agents/skills/chem-db-qmof in your project. Codex loads it when a task matches its description.

Can I use Chem DB Qmof in Cursor, Gemini CLI or GitHub Copilot?

Cursor, Gemini CLI, GitHub Copilot and OpenCode also load SKILL.md folders. With the skills CLI, run `npx skills add learningmatter-mit/AtomisticSkills --skill chem-db-qmof -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/chem-db-qmof, .gemini/skills/chem-db-qmof, .github/skills/chem-db-qmof and .opencode/skills/chem-db-qmof in your project.

What does Chem DB Qmof need to run?

Going by SKILL.md and its folder, Chem DB Qmof needs a shell and Python for the scripts in its folder, the command-line tools its instructions call (bash) and credentials named MP_API_KEY. Our summary lists: Python 3; A Bash shell; A credential in MP_API_KEY.

Does Chem DB Qmof access the network?

SKILL.md names 1 domain. As links in the text: github.com. This is read from the text; nothing was executed.

Is Chem DB Qmof safe to install?

Our automated static check of SKILL.md found no risky patterns, such as piping downloads into a shell, reading credential files or hidden Unicode. It is not a guarantee. The check reads SKILL.md only: the scripts in the folder are not scanned, so read them before running anything.

What licence does Chem DB Qmof use?

Chem DB Qmof is published under the MIT licence (the repository's licence). It allows redistribution, so the full SKILL.md is shown on this page.

How many tokens does Chem DB Qmof use?

About 670 tokens (SKILL.md is roughly 2.7k characters). Agents keep only the skill's name and description in context until a task matches; then they load SKILL.md in full.

What are the alternatives to Chem DB Qmof?

Skills that share tags, products or a category with Chem DB Qmof: Cantera Ignition Delay (K-Dense-AI/scientific-agent-skills, 48k stars), Astropy (zLanqing/codex-claude-academic-skills, 4.6k stars), Pymatgen (zLanqing/codex-claude-academic-skills, 4.6k stars) and Weather (trpc-group/trpc-agent-go, 1.8k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Chem DB Qmof?

learningmatter-mit (a GitHub organization) maintains it in learningmatter-mit/AtomisticSkills, which has 176 GitHub stars. The repository holds 129 skills in this directory. The repository was last updated on October 7, 2026.

Source: learningmatter-mit/AtomisticSkills on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.