Search and download experimental InfraRed (IR), Mass spectra, and UV-Vis spectra data (JCAMP-DX format) for molecules.

MITAuto-check passed

Install Chem DB Spectra

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

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

GitHub CLI
$ gh skill install learningmatter-mit/AtomisticSkills chem-db-spectra --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-spectra .claude/skills/chem-db-spectra && 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-spectra
GitHub stars
176
Token cost
~529 tokens
SKILL.md length
214 words
Files
6 (incl. scripts)
Skills in repo
129
Repo updated
First seen
Licence
MIT

At a glance

Search and download experimental InfraRed (IR), Mass spectra, and UV-Vis spectra data (JCAMP-DX format) for molecules.

  • SKILL.md covers Goal, Instructions, Constraints and References
  • Runs Python scripts from its folder

What it does

Chem DB Spectra is an agent skill from learningmatter-mit/AtomisticSkills. Search and download experimental InfraRed (IR), Mass spectra, and UV-Vis spectra data (JCAMP-DX format) for molecules.

Its SKILL.md is about 530 tokens, which your agent loads only when the skill is triggered. The skill folder holds 9 other files, including scripts (for example `examples/tutorial/README.md` and `scripts/query_spectra.py`).

The repository describes itself as: Integrating AtomisticSkills into Agentic IDEs (Cursor, Claude Code, Codex, Google Antigravity, Hermes Agent, etc). The licence is MIT.

Example prompts

  • “/chem-db-spectra”

Requirements

  • Python 3

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/ (Python), which the agent can run.

    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):

    • webbook.nist.gov
    • jcamp-dx.org
    • github.com

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

  • Credentials

    Names no API keys, tokens, secrets or passwords.

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

Context cost

Chem DB Spectra loads about 529 tokens when it runs. Until then it costs about 34 tokens; SKILL.md has 214 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it
~34
When it runs · the whole SKILL.md, loaded when a task matches
~529

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). 214 words, ~529 tokens.

Download SKILL.mdSave it as .claude/skills/chem-db-spectra/SKILL.md (or your agent's skills folder). This skill also uses 5 other files; get the full folder from GitHub.
name
chem-db-spectra
description
Search and download experimental InfraRed (IR), Mass spectra, and UV-Vis spectra data (JCAMP-DX format) for molecules.
metadata.category
chemistry
metadata.venv
cpu

chem-db-spectra

Goal

To query experimental molecular spectra—such as Infrared (IR), Mass Spectrometry, and UV-Vis—from standard experimental databases like the NIST Chemistry WebBook for baseline comparison against properties computed via MLIPs or DFT.

Instructions

Step 1. Query Spectra Data

Use the query_spectra.py script to fetch available spectrographic data for a given chemical formula. The script automatically searches the NIST Chemistry WebBook, resolves the compound, and downloads all available JCAMP-DX (.jdx) formatted spectra into the specified directory.

bash
${CLAUDE_SKILL_DIR}/../../venv/run cpu python ${CLAUDE_SKILL_DIR}/scripts/query_spectra.py <formula> <output_dir> [--type {IR,Mass,UVVis,All}]

Parameters:

  • formula: The chemical formula to query (e.g., CH4, C2H6O).
  • output_dir: The directory path to save the downloaded JCAMP-DX (.jdx) spectrum files.
  • --type: Filter the spectrum type to download (options: IR, Mass, UVVis, All). Default is All.

Constraints

  • Environments: The scripts require the cpu environment.
  • Spectrum Format: Output data is universally saved in JCAMP-DX (.jdx) standard format. You must use appropriate spectroscopic python package (e.g., jcamp) if you need to parse it back into numpy arrays.
  • Scraping Dependability: This script utilizes HTML scraping (beautifulsoup4). If the NIST WebBook layout changes in the future, the selectors may need to be updated.

References

  • Linstrom, P.J. and Mallard, W.G., Eds., NIST Chemistry WebBook, NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg MD. URL
  • JCAMP-DX for Infrared, Raman, and Related Data. URL

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 5 other files (scripts) in skills/chem-db-spectra of learningmatter-mit/AtomisticSkills.

  • SKILL.md
  • examples/tutorial/README.md
  • examples/tutorial/output_spectra/C74828_IR_0.jdx
  • examples/tutorial/output_spectra/C74828_IR_1.jdx
  • examples/tutorial/output_spectra/C74828_Mass_0.jdx
  • scripts/query_spectra.py

Open the folder on GitHubat commit 6257444

Compare with similar skills

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Questions about Chem DB Spectra

What does Chem DB Spectra do?

Search and download experimental InfraRed (IR), Mass spectra, and UV-Vis spectra data (JCAMP-DX format) for molecules. Chem DB Spectra is an agent skill from learningmatter-mit/AtomisticSkills. Search and download experimental InfraRed (IR), Mass spectra, and UV-Vis spectra data (JCAMP-DX format) for molecules.

How do I install Chem DB Spectra in Claude Code?

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

How do I install Chem DB Spectra in Codex?

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

Can I use Chem DB Spectra 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-spectra -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-spectra, .gemini/skills/chem-db-spectra, .github/skills/chem-db-spectra and .opencode/skills/chem-db-spectra in your project.

What does Chem DB Spectra need to run?

Going by SKILL.md and its folder, Chem DB Spectra needs Python for the scripts in its folder. Our summary lists: Python 3.

Does Chem DB Spectra access the network?

SKILL.md names 3 domains. As links in the text: webbook.nist.gov, jcamp-dx.org and github.com. This is read from the text; nothing was executed.

Is Chem DB Spectra 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 Spectra use?

Chem DB Spectra 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 Spectra use?

About 529 tokens (SKILL.md is roughly 2.1k 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 Spectra?

Skills that share tags, products or a category with Chem DB Spectra: Video Downloader (nexu-io/open-design, 100k stars), Video Download (calesthio/OpenMontage, 65k stars), YouTube Video Downloader (ComposioHQ/awesome-claude-skills, 77k stars) and Video Downloader (davila7/claude-code-templates, 32k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Chem DB Spectra?

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.