ai4materials.descriptors.diffraction1d module

class ai4materials.descriptors.diffraction1d.Diffraction1D(configs, wavelength='CuKa')[source]

Bases: ai4materials.descriptors.base_descriptor.Descriptor

calculate(structure, show=False)[source]

Method that calculates the descriptor

write(structure, tar, write_xrd_pattern=True)[source]

Method to write the descriptor to file