schrodinger.application.matsci.xrd module

Module to generate powder diffraction.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.matsci.xrd.XRDCalculator(wavelength='CuKa', symprec: float = 0, debye_waller_factors=None)

Bases: pymatgen.analysis.diffraction.xrd.XRDCalculator

See parent documentation. The main change is in get_pattern, to allow atom-less structure.

get_pattern(structure, scaled=True, two_theta_range=(0, 90), compute_intensities=True)

Calculates the diffraction pattern for a structure.

Parameters

  • structure (schrodinger.structure.Structure) – Input structure

  • scaled (bool) – Whether to return scaled intensities. The maximum peak is set to a value of 100. Defaults to True. Use False if you need the absolute values to combine XRD plots.

  • two_theta_range (list[float]) – Two member list for range of two_thetas to calculate in degrees. Defaults to (0, 90). Set to None if you want all diffracted beams within the limiting sphere of radius 2 / wavelength.

  • compute_intensities (bool) – If True, compute peaks intensities (requires atoms in the structure), otherwise only peak locations

Returns

XRDPattern