pypi

WulffPack – a package for Wulff constructions

WulffPack is a Python package for making Wulff constructions, typically for finding equilibrium shapes of nanoparticles. WulffPack constructs both continuum models and atomistic structures for further modeling with, e.g., molecular dynamics or density functional theory.

surface_energies = {(1, 1, 1): 1.0, (1, 0, 0): 1.2}
particle = SingleCrystal(surface_energies)
particle.view()
write('atoms.xyz', particle)

WulffPack constructs the regular, single crystalline Wulff shape as well as decahedra, icosahedra, and particles in contact with a flat interface (Winterbottom construction). Any crystal symmetry can be handled. Resulting shapes are conveniently visualized with matplotlib.

Three particles

Three equilibrium shapes created by WulffPack: truncated octahedron (left), truncated decahedron (middle), and truncated icosahedron (right). The figure was created with the code in this example.

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