sfe / raw_data /material /M006 /phase_diagram_vis_mp.py
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import os
from matminer.datasets import load_dataset
from mp_api.client import MPRester
import pymatviz as pmv
from pymatviz.structure_viz import structure_2d_plotly, structure_2d
from pymatviz.enums import ElemColorScheme, Key
from pymatgen.analysis.phase_diagram import PhaseDiagram, PDPlotter
from pymatgen.entries.mixing_scheme import MaterialsProjectDFTMixingScheme
import matplotlib.pyplot as plt
import numpy as np
import pandas as pd
from tqdm import tqdm
MP_API_KEY = ""
MID = ["mp-353", "mp-661", "mp-856", "mp-1000", "mp-1479", "mp-2284", "mp-2294", "mp-10044", "mp-10086", "mp-10910", "mp-18905", "mp-23231", "mp-36526", "mp-861883", "mp-862786"]
for mid in MID:
if os.path.exists(f"{mid}-phase-diagram.png"):
print(f"{mid}-phase-diagram.png already exists, skipping...")
continue
with MPRester(MP_API_KEY) as mpr:
all_elements = set()
structure = mpr.get_structure_by_material_id(mid)
all_elements.update([str(el) for el in structure.composition.elements])
entries = mpr.get_entries_in_chemsys(elements=list(all_elements),
additional_criteria={"thermo_types": ["GGA_GGA+U", "R2SCAN"]})
scheme = MaterialsProjectDFTMixingScheme()
corrected_entries = scheme.process_entries(entries)
pd = PhaseDiagram(corrected_entries)
fig = PDPlotter(pd).get_plot()
fig.layout.paper_bgcolor = "rgba(255, 255, 255, 1.0)"
fig.write_image(f"{mid}-phase-diagram.png", scale=2)