Ir Spectra Simulation
Compute and visualize IR Spectra from input SMILES or XYZ file with MLatom.
Install
$ agentstack add skill-internscience-chemclaw-ir-spectra-simulation ✓ scanned · ✓ verified, works with Claude Code, Cursor, and more.
Security review
✓ PassedNo issues found. Passed automated security review. · v0.1.0 How review works →
- ✓ Prompt-injection patterns
- ✓ Secret / credential exfiltration
- ✓ Dangerous shell & filesystem operations
- ✓ Untrusted network calls
- ✓ Known-malicious package signatures
What it can access
- ✓ Network access No
- ✓ Filesystem access No
- ✓ Shell / process execution No
- ✓ Environment & secrets No
- ✓ Dynamic code execution No
From automated source analysis of v0.1.0. “Used” means the capability is present in the source — more access means more to trust, not that it’s unsafe.
Verified badge
Passed review? Show it. Paste this badge into your README, it links to the public security report.
Links to your public security report.[](https://agentstack.voostack.com/security/report/skill-internscience-chemclaw-ir-spectra-simulation) Reliability & compatibility
Declared compatibility
Compatibility is declared by the source manifest. End-to-end runtime verification is coming, see below.
We're building live execution health for every listing: tool-call success rate, median latency, uptime, and last-checked timestamps, measured, not self-reported. It isn't live yet, so we don't show numbers we can't stand behind.
How agent discovery & health will work →About
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 CCOXYZ（用户提供坐标文件）
cd ir-spectra-simulation
python ir_spectra_simulation.py /path/to/structure.xyzSource & license
This open-source skill is cataloged on AgentStack and links to its original source — we do not rehost the code.
- Author: InternScience
- Source: InternScience/ChemClaw
- License: MIT
Install and usage instructions live in the source repository linked above.
Reviews
No reviews yet, be the first.
Write a review
Versions
- v0.1.0 Imported from the upstream source.