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

  • [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.

Return all entries used to generate the pourbaix diagram


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.

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

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


Return qhull entries


Returns the stable entries in the Pourbaix diagram.


Return unprocessed entries


Returns all unstable entries in the Pourbaix diagram


Return vertices of the convex hull