pymatgen.analysis.pourbaix.maker module

class PourbaixDiagram(entries, comp_dict=None, conc_dict=None, filter_multielement=False)[source]

Bases: object

Class to create a Pourbaix diagram from entries

Parameters:
  • [Entry] (entries) – Entries list containing both Solids and Ions
  • {str (conc_dict) – float}: Dictionary of compositions, defaults to equal parts of each elements
  • {str – float}: Dictionary of ion concentrations, defaults to 1e-6 for each element
  • filter_multielement (bool) – applying this filter to a multi- element pourbaix diagram makes generates it a bit more efficiently by filtering the entries used to generate the hull. This breaks some of the functionality of the analyzer, though, so use with caution.
all_entries

Return all entries used to generate the pourbaix diagram

facets

Facets of the convex hull in the form of [[1,2,3],[4,5,6]…]

static process_multientry(entry_list, prod_comp)[source]

Static method for finding a multientry based on a list of entries and a product composition. Essentially checks to see if a valid aqueous reaction exists between the entries and the product composition and returns a MultiEntry with weights according to the coefficients if so.

Parameters:
  • entry_list ([Entry]) – list of entries from which to create a MultiEntry
  • comp (Composition) – composition constraint for setting weights of MultiEntry
qhull_data

Data used in the convex hull operation. This is essentially a matrix of composition data and energy per atom values created from qhull_entries.

qhull_entries

Return qhull entries

stable_entries

Returns the stable entries in the Pourbaix diagram.

unprocessed_entries

Return unprocessed entries

unstable_entries

Returns all unstable entries in the Pourbaix diagram

vertices

Return vertices of the convex hull