with MPRester(api_key=‘pR2Ry4p4ASv7IIFtA8VIB1gpWez5lBkx’) as mpr:
# first retrieve the relevant structure
structure = mpr.get_structure_by_material_id(‘mp-1432’)
sga = SpacegroupAnalyzer(structure)
conventional_structure = sga.get_conventional_standard_structure()
calculator = XRDCalculator(wavelength=‘CuKa’)
pattern = calculator.get_pattern(conventional_structure)
b=calculator.get_plot(conventional_structure).savefig(“123.png”)
The app on the Materials Project site returns a pattern with peak broadening included, whereas the XRDCalculator will just return the stick pattern.
The scales also differ between your two plots. If you go through peak by peak, I think you should find them to be the same.
I had the same “problem” - the amplitudes and positions of the peaks are the same, but the data cuts off at 2theta = 90. What is the reason for this?
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