Hi,everyone! I have some formation energies data by DFT calculation(R2SCAN functional). These species are not included in the pymatgen database.Now I want to generate a multicomponent phase diagram by my own entries and pymatgen entries together. How can I do for it by modifying my current code directly?
from mp_api.client import MPRester
from pymatgen.analysis.phase_diagram import PhaseDiagram, PDPlotter
with MPRester(“mp_api key”) as mpr:
entries = mpr.get_entries_in_chemsys(elements=[“Na”, “Y”, “W”, “O”],
additional_criteria={“thermo_types”: [“GGA_GGA+U_R2SCAN”]})
pd = PhaseDiagram(entries)
PDPlotter(pd).get_plot().show()
Furthermore, the pymatgen entries were calculated by GGA/GGA+U/R2SCAN functional. Can I directly use these data with my own data?