XRD Spectrum Calculation

This skill calculates the X-ray Diffraction (XRD) pattern of a crystal structure using pymatgen. It identifies diffraction peaks, their intensities, and associated (hkl) indices.

Requirements

• Conda environment: base-agent
• pymatgen
• matplotlib

Usage

The primary script for this skill is calculate_xrd.py. It takes a structure file as input and generates a JSON file with the diffraction data and a plot of the intensities versus $2\theta$.

Command Line Interface

python .agents/skills/mat-xrd-calculator/scripts/calculate_xrd.py <structure_file> --output_dir <output_dir> --wavelength <wavelength>