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 import count_elements, ptable_heatmap, spacegroup_bar, spacegroup_sunburst
from pymatviz.enums import Key


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

# Interactive plotly figures don't show up on GitHub.
# https://github.com/plotly/plotly.py/issues/931
# change renderer from "svg" to "notebook" to get hover tooltips back
# (but blank plots on GitHub!)
pio.renderers.default = "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.crystal_sys_from_spg_num
)

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 = ptable_heatmap(
    count_elements(df_diel[Key.formula]),
    log=True,
    value_kwargs={"fontsize": 10},
    return_type="figure",
)
fig.suptitle("Elements in Matbench Dielectric", fontsize=20, fontweight="bold")

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

ax = spacegroup_bar(df_diel[Key.spg_num])
_ = ax.set_title("Space group histogram", y=1.2)

fig = spacegroup_sunburst(df_diel[Key.spg_num], show_counts="percent")
fig.layout.title = dict(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()