Getting phase diagram w/ finite-temperature estimation

Materials Project
,
1

I’m trying to access the finite temperature estimation compute phase diagram shown on the materialsproject.org app page, however, I’m not sure the endpoint or method call to access it. I have the following which gives me the phase diagram entry but nothing related to the finite temperature version of the phase diagram.

from mp_api.client import MPRester
from pymatgen.analysis.phase_diagram import PhaseDiagram, PDPlotter
from emmet.core.thermo import ThermoType

systems = ["V-Cr-O","V-Cr-C"]
with MPRester(api_key=api_key) as mpr:
  phase_diagrams =  []
  for entry in systems:
    try:
      pd = mpr.thermo.get_phase_diagram_from_chemsys(chemsys=entry,thermo_type=ThermoType.GGA_GGA_U)
      phase_diagrams.append(pd)
    except:
      print(f"Can't generate phase diagram for {entry}")
2

You can get the same data on the website by first converting the ComputedStructureEntry objects into GibbsComputedStructureEntry ones. These can then passed to PhaseDiagram normally.

– Jason

3

Perfect. Thanks.

4