Thank you Matt for clarifying this. I think I actually used pymatgen.analysis.phase_diagram.PhaseDiagram in my notebook
from schema import Compound # class for compounds in MP
from pymatgen.analysis.phase_diagram import PhaseDiagram
from pymatgen.core.composition import Composition
from pymatgen.entries.computed_entries import ComputedEntry
# wrapper for pymatgen EATCH calculator
def find_pmgehull(
reactant: Compound, products: list[Compound],
):
c_e = ComputedEntry(Composition(reactant.normalized_formula), reactant.formation_energy_per_atom,
entry_id=reactant.mpid)
cp_es = []
for cp in products:
cp_es.append(ComputedEntry(Composition(cp.normalized_formula), cp.formation_energy_per_atom, entry_id=cp.mpid))
pdEntries = [c_e, ] + cp_es
pd = PhaseDiagram(pdEntries)
decomp, ehull = pd.get_decomp_and_e_above_hull(c_e)
return ehull
Using this find_pmgehull I was able to get consistent MP-ehull and PMG-ehull for ~121 K compounds in Materials Project, but they are inconsistent for the remaining ~5.9 K compounds. In my notebook, I showed how they can be made consistent by removing an entry from the phase diagram (for that particular case).
Could you share the code used in Materials Project for defining PhaseDiagram and for calculating ehull?