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materialsproject / pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
https://pymatgen.org
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Madelung constant calculator #1030

Closed CifLord closed 1 year ago

CifLord commented 6 years ago

A function to calculate the Madelung constant of a ionic crystal. It measures the electrostatic potential of an ion in a crystal. Takes in a structure (only works if structure is decorated with oxidation states?) as the input along with a convergence tolerance.

shyuep commented 1 year ago

Seems like this issue has been defunct for many years. Closing.... Feel free to reopen if still valid.