Analysis
Create pourbaix diagrams for 2D materials against their ions in solution using
the scheme outlined in PHYSICAL REVIEW B 85, 235438 (2012)
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twod_materials.pourbaix.analysis.contains_entry(entry_list, entry)[source]
Function for filtering duplicate entries in a list.
| Parameters: |
- entry_list (list) – List of Pymatgen ComputedEntry objects.
- entry (ComputedEntry) – the Pymatgen ComputedEntry object of
interest.
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twod_materials.pourbaix.analysis.plot_pourbaix_diagram(metastability=0.0, ion_concentration=1e-06, fmt=u'pdf')[source]
Creates a Pourbaix diagram for the material in the cwd.
| Parameters: |
- metastability (float) – desired metastable tolerance energy
(meV/atom). <~50 is generally a sensible range to use.
- ion_concentration (float) – in mol/kg. Sensible values are
generally between 1e-8 and 1.
- fmt (str) – matplotlib format style. Check the matplotlib
docs for options.
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