WulffPack: A Python package for Wulff constructions

Nanoparticles have attracted continued interest in academia and industry over the last few decades due to their remarkable properties that differ from the same materials in bulk. These properties are dependent on not only the size of the nanoparticles but also their shape. It is thus of great importance for nanoscientists to be able to predict the shape of nanoparticles of different materials and in different environments (Marks & Peng, 2016).

[1]  David P. Dobkin,et al.  The quickhull algorithm for convex hulls , 1996, TOMS.

[2]  W. Craig Carter,et al.  Wulffman: A tool for the calculation and display of crystal shapes , 1998 .

[3]  I. Tanaka,et al.  $\texttt{Spglib}$: a software library for crystal symmetry search , 2018, 1808.01590.

[4]  John D. Hunter,et al.  Matplotlib: A 2D Graphics Environment , 2007, Computing in Science & Engineering.

[5]  Ulrich Dahmen,et al.  New software tools for the calculation and display of isolated and attached interfacial-energy minimizing particle shapes , 2012, Journal of Materials Science.

[6]  Anubhav Jain,et al.  Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis , 2012 .

[7]  G. Wulff,et al.  XXV. Zur Frage der Geschwindigkeit des Wachsthums und der Auflösung der Krystallflächen , 1901 .

[8]  L D Marks,et al.  Nanoparticle shape, thermodynamics and kinetics , 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

[9]  Joel Nothman,et al.  SciPy 1.0-Fundamental Algorithms for Scientific Computing in Python , 2019, ArXiv.

[10]  L. Marks.  Modified Wulff constructions for twinned particles , 1983 .

[11]  W. L Winterbottom,et al.  Equilibrium shape of a small particle in contact with a foreign substrate , 1967 .

[12]  Michael Walter,et al.  The atomic simulation environment-a Python library for working with atoms. , 2017, Journal of physics. Condensed matter : an Institute of Physics journal.