mat-xrd-calculator

To calculate an XRD spectrum from a crystal structure, run the local Python script using pymatgen's XRDCalculator on your CIF or POSCAR input to generate peak positions, intensities, and HKL indices. The script outputs a JSON file with the diffraction data and saves a plotted spectrum image.

Yes, you can simulate a diffraction pattern with specific X-ray wavelengths by passing the wavelength argument, such as CuKa, to the Python script. The calculator uses this wavelength to compute accurate peak positions and converts the discrete pattern into a pseudo-Voigt simulated intensity curve.

The XRD pattern JSON output includes the diffraction peak positions, intensities, associated HKL indices, and d-spacings. This actionable data allows for structure-based phase inspection and synthetic diffraction comparisons for materials characterization tasks.

Yes, you need pymatgen installed in your Python environment to generate simulated XRD plots, as the script relies on pymatgen's XRDCalculator. You also need matplotlib and numpy to produce the pseudo-Voigt intensity plot and save the visual spectrum output.

The best way to compare expected diffraction features for phases like LiFePO4 is to generate baseline XRD spectra from their crystal structure files. This script computes the theoretical diffraction pattern and saves a pseudo-Voigt simulated curve for direct synthetic diffraction comparisons.

The pseudo-Voigt simulation converts discrete diffraction peaks into a continuous XRD spectrum by applying a pseudo-Voigt profile function to the calculated peak intensities. This generates a realistic simulated intensity curve versus 2-theta, which is then saved as a plotted spectrum image.