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 agentmods add skills/internscience/chemclaw/ir-spectra-simulationnpx skills add InternScience/ChemClaw --skill ir-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/ir-spectra-simulation)<a href="https://agentmods.dev/skills/internscience/chemclaw/ir-spectra-simulation"><img src="https://agentmods.dev/badge/skills/internscience/chemclaw/ir-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 | $0.00025 | $0.00490 |
| Opus 5 | $0.00013 | $0.00245 |
| Sonnet 5 | $0.00005 | $0.00098 |
| Haiku 4.5 | $0.00003 | $0.00049 |
Grade A, and why
ir-spectra-simulation scanned grade A with 0 findings against 26 rules in 11 categories — prompt injection, anti-refusal, data exfiltration, privilege escalation, supply chain, agent snooping, system-prompt leakage, SSRF and excessive agency — measured 6d ago.
A static scan of the body, not an audit. Every finding is printed with the line that produced it so you can judge whether it matters here. A mod is markdown that instructs an agent; that is exactly why what it instructs is worth reading.
Nothing flagged
None of the 26 patterns this scan looks for appear in this file: no shell pipes, no recursive deletes, no credential paths, no hidden text, no instruction-override or anti-refusal phrasing, no agent-config snooping. That is not a guarantee, it is the absence of the things that are checkable.
What it actually says
IR Spectra Simulation Skill
When to use this
Use this skill when the user provides a SMILES or XYZ file (coordinates) and wants:
- Optimized geometry
- Theoretically calculated IR spectrum in a summarized table
- Quick overview of simulated IR
- Publication-ready image file
Inputs
- SMILES string (e.g. CCO for ethanol) or XYZ file path (necessary)
- Experimental IR spectrum file (optional, .txt format)
Outputs
/tmp/chemclaw/optimized_geometry.md/tmp/chemclaw/theoretical_ir.md/tmp/chemclaw/theoretical_ir.png/tmp/chemclaw/exp_ir.png(可选，提供实验数据时)/tmp/chemclaw/comparison_ir.png(可选，提供实验数据时)
New environment (from zero)
conda create -n spec python=3.12 -y
conda activate spec
conda install -c conda-forge xtb -y # macOS 必装（MLatom 内建 xTB 为 Linux 版）
pip install mlatom numpy matplotlib pyscf geometric rdkit
cd ir-spectra-simulation
python ir_spectra_simulation.py CCO
# optional: python ir_spectra_simulation.py /path/to/structure.xyz
# optional: python ir_spectra_simulation.py CCO exp.txt
- 请在 skill 目录内执行脚本（
cd ir-spectra-simulation）。 - macOS 若仍误用 MLatom 内建 Linux 版 xTB，可确保
which xtb指向 conda 的xtb（必要时export PATH="$CONDA_PREFIX/bin:$PATH"）。
How to run（已装好环境时）
SMILES
cd ir-spectra-simulation
python ir_spectra_simulation.py CCO
XYZ（用户提供坐标文件）
cd ir-spectra-simulation
python ir_spectra_simulation.py /path/to/structure.xyz
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.
- 6d ago First seen · 57 lines · 25 tokens per session scan A 60d2f49cccbb
ir-spectra-simulation is a skill published in the GitHub repository InternScience/ChemClaw (52 stars, last pushed 5mo ago), licensed MIT. It adds 25 tokens to every session and 490 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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