element_pair_rdfs plots radial distribution functions (RDFs) for element pairs in a structure

[janosh]

minimal example

import pymatviz as pmv

pmv.set_plotly_template("pymatviz_white")
# Create a sample structure (e.g., a simple cubic lattice of Fe and O)
lattice = [[3.0, 0.0, 0.0], [0.0, 3.0, 0.0], [0.0, 0.0, 3.0]]
species = ["Fe", "O", "Fe", "O"]
coords = [[0, 0, 0], [0.5, 0.5, 0.5], [0, 0.5, 0.5], [0.5, 0, 0]]
structure = Structure(lattice, species, coords)

fig = pmv.element_pair_rdfs(structure, n_bins=75)
fig.show()

pmv.save_fig(fig, "element-pair-rdfs.svg")

[janosh]

slightly more elaborate example

from matminer.datasets import load_dataset

import pymatviz as pmv
from pymatviz.enums import Key


pmv.set_plotly_template("pymatviz_white")

df_phonons = load_dataset("matbench_phonons")


# get the 2 largest structures
df_phonons[Key.n_sites] = df_phonons[Key.structure].apply(len)

# plot element-pair RDFs for each structure
for struct in df_phonons.nlargest(2, Key.n_sites)[Key.structure]:
    fig = pmv.element_pair_rdfs(struct, n_bins=100, cutoff=10)
    formula = struct.formula
    fig.layout.title.update(text=f"Pairwise RDFs - {formula}", x=0.5, y=0.98)
    fig.layout.margin = dict(l=40, r=0, t=50, b=0)

    fig.show()
    pmv.save_fig(fig, f"element-pair-rdfs-{formula.replace(' ', '')}.svg")