Getting it into your agent
One page per mod, every tool's command on it. A separate URL per tool would split the same page into five that compete with each other.
npx skills add InternScience/ChemClaw --skill raman-spectra-simulationgit clone --depth 1 https://github.com/InternScience/ChemClawWrote this? Show the measurements
A badge with what this costs and how it scanned, read live from this page, so it follows the numbers instead of freezing them. Markdown for a README, HTML for a documentation site or a project page.
[](https://agentmods.dev/skills/internscience/chemclaw/raman-spectra-simulation)<a href="https://agentmods.dev/skills/internscience/chemclaw/raman-spectra-simulation"><img src="https://agentmods.dev/badge/skills/internscience/chemclaw/raman-spectra-simulation.svg" alt="Measured on agentmods" height="20"></a>What it costs to keep this loaded
Counted locally with the o200k_base tokenizer, which is exact for GPT models; Claude uses its own tokenizer and its counts differ. Treat this as one consistent yardstick across the catalogue rather than a bill. Prices are per million input tokens.
| Model | Per session | Once invoked |
|---|---|---|
| Fable 5.1 | $0.00026 | $0.00605 |
| Opus 5 | $0.00013 | $0.00302 |
| Sonnet 5 | $0.00005 | $0.00121 |
| Haiku 4.5 | $0.00003 | $0.00060 |
Grade A, and why
raman-spectra-simulation scanned grade A with 0 findings against 26 rules in 11 categories — prompt injection, anti-refusal, data exfiltration, privilege escalation, supply chain, agent snooping, system-prompt leakage, SSRF and excessive agency — measured 7d ago.
A static scan of the body, not an audit. Every finding is printed with the line that produced it so you can judge whether it matters here. A mod is markdown that instructs an agent; that is exactly why what it instructs is worth reading.
Nothing flagged
None of the 26 patterns this scan looks for appear in this file: no shell pipes, no recursive deletes, no credential paths, no hidden text, no instruction-override or anti-refusal phrasing, no agent-config snooping. That is not a guarantee, it is the absence of the things that are checkable.
How it starts
The opening of the file, as written. The whole thing — 66 lines — stays where its author put it; the contents beside it link to each section on GitHub.
Raman Spectra Simulation Skill
When to use this
Use this skill when the user provides a SMILES or XYZ file (coordinates) and wants:
- Optimized geometry
- Theoretically calculated Raman spectrum in a summarized table
- Quick overview of simulated Raman spectrum
- Publication-ready image file
Inputs
- SMILES string (e.g. CCO for ethanol) or XYZ file path (necessary)
- A corresponding experimental Raman spectrum (optional, .txt format)
Outputs
/tmp/chemclaw/optimized_geometry.md/tmp/chemclaw/theoretical_raman.md/tmp/chemclaw/theoretical_raman.png/tmp/chemclaw/exp_raman.png(optional, if experimental data provided)/tmp/chemclaw/comparison_raman.png(optional, if experimental data provided)
Agent response
When returning results to the user, include the generated spectrum image(s) in the response so the user sees them directly. Use markdown image syntax with the correct path to the PNG file(s), e.g. . Include comparison_raman.png if experimental data was provided.
New environment (from zero)
conda create -n spec python=3.12 -y
conda activate spec
conda install -c conda-forge xtb -y # macOS 必装（MLatom 内建 xTB 为 Linux 版）
pip install mlatom numpy matplotlib pyscf geometric rdkit
cd raman-spectra-simulation
python raman_spectra_simulation.py CCO
# optional: python raman_spectra_simulation.py /path/to/structure.xyz
# optional: python raman_spectra_simulation.py CCO experimental_raman.txt
- 请在 skill 目录内执行脚本。
- macOS 若仍误用 MLatom 内建 Linux 版 xTB，可
export PATH="$CONDA_PREFIX/bin:$PATH"让系统先找到 conda 的xtb。
How to use（已装好环境时）
SMILES:
cd raman-spectra-simulation
python raman_spectra_simulation.py CCO
XYZ（用户提供坐标文件）:
cd raman-spectra-simulation
python raman_spectra_simulation.py /path/to/structure.xyz
含实验谱对照:
cd raman-spectra-simulation
python raman_spectra_simulation.py CCO experimental_raman.txt
What ships with it
2 files beside SKILL.md in the same directory: the scripts, references and assets a skill reads on demand. Not counted in the per-session cost; read them before you install if any of them is executable.
What this file has done since we first saw it
Hashed on every crawl. A supply-chain change to an agent config is a question of when, not whether, so the history is kept rather than the latest state alone.
- 7d ago First seen · 66 lines · 26 tokens per session scan A 19b9503edcb2
raman-spectra-simulation is a skill published in the GitHub repository InternScience/ChemClaw (52 stars, last pushed 5mo ago), licensed MIT. It adds 26 tokens to every session and 605 once invoked, about $0.0001 per session on Opus 5. A static security scan graded it A with 0 findings. No closer match exists in the catalogue, so it is treated as the original; first seen 2026-08-30.
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