Matbench Dielectric Dataset¶

# matminer needed for loading data
!pip install pymatviz matminer

import plotly.express as px
import plotly.io as pio
from matminer.datasets import load_dataset
from tqdm import tqdm

import pymatviz as pmv
from pymatviz.enums import Key


__author__ = "Janosh Riebesell"
__date__ = "2022-03-19"

# make plotly figures render both locally and on GitHub.
# https://github.com/plotly/plotly.py/issues/931#issuecomment-2098209279
pio.renderers.default = "vscode+png"

df_diel = load_dataset("matbench_dielectric")
df_diel[[Key.spg_symbol, Key.spg_num]] = [
    struct.get_space_group_info() for struct in tqdm(df_diel[Key.structure])
]
df_diel[Key.crystal_system] = df_diel[Key.spg_num].map(pmv.utils.spg_to_crystal_sys)

df_diel[Key.volume] = df_diel[Key.structure].map(lambda cryst: cryst.volume)
df_diel[Key.formula] = df_diel[Key.structure].map(lambda cryst: cryst.formula)

fig = pmv.ptable_heatmap_plotly(pmv.count_elements(df_diel[Key.formula]), log=True)
fig.layout.title.update(text="<b>Elements in Matbench Dielectric</b>", font_size=20)
fig.show()

_ = df_diel.hist(bins=80, log=True, figsize=(20, 4), layout=(1, 3))

fig = pmv.spacegroup_bar(df_diel[Key.spg_num])
fig.layout.title.update(text="Space group histogram", y=0.99)
fig.layout.margin.update(l=10, r=10, t=50, b=10)
fig.layout.update(width=1000, height=400)
fig.show()

fig = pmv.spacegroup_sunburst(df_diel[Key.spg_num], show_counts="percent")
fig.layout.title.update(text="<b>Space group sunburst</b>", x=0.5)
fig.show()

fig = px.violin(df_diel, color=Key.crystal_system, x=Key.crystal_system, y="n")
title = "<b>Refractive index distribution by crystal system</b>"
fig.layout.title = dict(text=title, x=0.5)
fig.layout.margin = dict(b=10, l=10, r=10, t=50)
fig.layout.showlegend = False
fig.show()