I am trying to reproduce the pourbaix diagram for mp-1037768 using the following code:
from pymatgen.ext.matproj import MPRester
from pymatgen.analysis.pourbaix_diagram import PourbaixPlotter,
PourbaixDiagram
mpr = MPRester(api_key="####")
mp_id = "mp-1037768"
mp_entry = mpr.get_entry_by_material_id(mp_id, property_data=["elements"])
entry_elements = mp_entry.data["elements"]
pbx_entries = mpr.get_pourbaix_entries(entry_elements)
pbx_mp_entry = [x for x in pbx_entries if x.entry_id==mp_id][0]
# pourbaix diagram w/o composition
pbx_diagram_nocomp = PourbaixDiagram(entries=pbx_entries)
# pourbaix diagram w/composition (also produces same ValueError)
pbx_mp_entry_comp = pbx_mp_entry.composition.fractional_composition.as_dict()
pbx_diagram_comp = PourbaixDiagram(entries=pbx_entries, comp_dict=pbx_mp_entry_comp)
plotter_nocomp = PourbaixPlotter(pbx_diagram_nocomp)
pbx_diagram_nocomp.get_decomposition_energy(pbx_mp_entry, 14, 0.63-0.059*14)
plotter_nocomp.plot_entry_stability(pbx_mp_entry, label_domains=False)
However the final 2 lines both produce a value error:
ValueError: Composition of stability entry does not match Pourbaix Diagram
The same error is present using PourbaixDiagram defined with the mp entry’s composition. I inspected the PourbaixDiagram instance and found that the pourbaix entry of interest remains in PourbaixDiagram.unprocessed_entries so I’m wondering what is the correct procedure for reproducing the materialsproject.org diagram below.
Thanks.