|
|
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.electronic_structure.plotter import BSDOSPlotter |
|
|
|
|
|
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}-eb-dos.png"): |
|
|
print(f"{mid}-eb-dos.png already exists, skipping...") |
|
|
continue |
|
|
|
|
|
with MPRester(MP_API_KEY) as mpr: |
|
|
bs = mpr.get_bandstructure_by_material_id(mid) |
|
|
dos = mpr.get_dos_by_material_id(mid) |
|
|
|
|
|
plotter = BSDOSPlotter(cb_energy_range=8) |
|
|
fig = plt.figure() |
|
|
fig = plotter.get_plot(bs, dos) |
|
|
plt.tight_layout() |
|
|
plt.savefig(f"{mid}-eb-dos.png", dpi=300, bbox_inches="tight") |
|
|
|
