18 lines
405 B
Python
18 lines
405 B
Python
from ase import Atoms
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from ase.visualize import view
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from msspec.calculator import MSSPEC
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# Create an atomic chain O-Rh
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cluster = Atoms(['O', 'Rh'], positions = [(1,0,0), (0,0,4.)])
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# Create a calculator
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calc = MSSPEC(spectroscopy='PED')
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calc.set_atoms(cluster)
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cluster.emitter = 0
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# Compute the scattering factor
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data = calc.get_scattering_factors(kinetic_energy=723)
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# Popup the results
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data.view()
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