Closed janosh closed 1 month ago
import pymatviz as pmv from pymatgen.core import Lattice, Structure struct = Structure( lattice=Lattice.cubic(3), species=("Fe", "O"), coords=((0, 0, 0), (0.5, 0.5, 0.5)), ) custom_colors = {"Fe": "red", "O": "blue"} fig = pmv.coordination_vs_cutoff_line( struct, element_color_scheme=custom_colors )
multi structure example
fig = pmv.coordination_vs_cutoff_line( {key1: structures[key1], key2: structures[key2], key3: structures[key3]}, strategy=(1.0, 6.0), num_points=100, ) fig.layout.title = dict( text="Coordination vs Cutoff: Multiple Structures", x=0.5, y=0.98 ) fig.layout.legend.update(x=0, y=1, bgcolor="rgba(0,0,0,0)") fig.layout.margin.t = 50 fig.show()
multi structure example