| 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) |
|
|
