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