xrd-spectra-simulation

name	xrd-spectra-simulation
description	XRD spectrum from CIF structure file using pymatgen (Cu Kα).

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.png

Optional

cd xrd-spectra-simulation
python xrd_spectra_simulation.py structure.cif --wavelength MoKa

Dependencies (requirements.txt)

• pymatgen
• matplotlib

Notes

• Uses pymatgen XRDCalculator
• Default: Cu Kα radiation
• Available: CuKa, MoKa, CrKa, FeKa, CoKa, AgKa, etc.