Xrd Spectra Simulation
XRD spectrum from CIF structure file using pymatgen (Cu Kα).
Install
$ agentstack add skill-internscience-chemclaw-xrd-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.
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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-xrd-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
XRD Spectrum Simulation Skill
When to use this
Use this skill when the user provides a .cif structure file and wants:
- Simulated XRD pattern (Cu Kα by default)
- Publication-ready PNG plot
Inputs
- .cif file path (user provides crystal structure)
Outputs
/tmp/chemclaw/xrd_spectrum.png— XRD pattern plot
New environment (from zero)
conda create -n spec python=3.12 -y
conda activate spec
cd xrd-spectra-simulation
pip install -r requirements.txt
python xrd_spectra_simulation.py example/1100157.cif- 仓库内附范例
example/1100157.cif可直接测试。
How to use
cd xrd-spectra-simulation
python xrd_spectra_simulation.py example/1100157.cif
python xrd_spectra_simulation.py path/to/structure.cif --output /tmp/chemclaw/my_xrd.pngOptional
cd xrd-spectra-simulation
python xrd_spectra_simulation.py structure.cif --wavelength MoKaDependencies (requirements.txt)
- pymatgen
- matplotlib
Notes
- Uses pymatgen XRDCalculator
- Default: Cu Kα radiation
- Available: CuKa, MoKa, CrKa, FeKa, CoKa, AgKa, etc.
Source & 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.
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Versions
- v0.1.0 Imported from the upstream source.