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import os |
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from matminer.datasets import load_dataset |
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from mp_api.client import MPRester |
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import pymatviz as pmv |
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from pymatviz.structure_viz import structure_2d_plotly, structure_2d |
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from pymatviz.enums import ElemColorScheme, Key |
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from pymatgen.analysis.phase_diagram import PhaseDiagram, PDPlotter |
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from pymatgen.entries.mixing_scheme import MaterialsProjectDFTMixingScheme |
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import matplotlib.pyplot as plt |
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import numpy as np |
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import pandas as pd |
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from tqdm import tqdm |
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MP_API_KEY = "" |
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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"] |
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for mid in MID: |
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if os.path.exists(f"{mid}-phase-diagram.png"): |
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print(f"{mid}-phase-diagram.png already exists, skipping...") |
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continue |
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with MPRester(MP_API_KEY) as mpr: |
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all_elements = set() |
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structure = mpr.get_structure_by_material_id(mid) |
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all_elements.update([str(el) for el in structure.composition.elements]) |
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entries = mpr.get_entries_in_chemsys(elements=list(all_elements), |
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additional_criteria={"thermo_types": ["GGA_GGA+U", "R2SCAN"]}) |
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scheme = MaterialsProjectDFTMixingScheme() |
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corrected_entries = scheme.process_entries(entries) |
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pd = PhaseDiagram(corrected_entries) |
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fig = PDPlotter(pd).get_plot() |
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fig.layout.paper_bgcolor = "rgba(255, 255, 255, 1.0)" |
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fig.write_image(f"{mid}-phase-diagram.png", scale=2) |
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