Examples

Different examples illustrating the functionality of this module is provided in this section. Interactive versions of these examples can be launched here.

Examples are designed to run on jupyter notebooks. A good tutorial on jupyter notebooks can be found here. All files used in the examples can be found in examples/ folder of the main repository. A copy of the repository can be downloaded from here.

• Using pyscal
  • Getting started with pyscal
    • The System class
    • The Atom class
    • Combining System and Atom
    • Reading in an input file
• Finding nearest neighbors
  • Find neighbors of an atom and calculating coordination numbers
    • Read in a file
    • Calculating neighbors
      • Cutoff method
    • Adaptive cutoff methods
    • Voronoi method
    • Finally..
• Steinhardt parameters
  • Calculating bond orientational order parameters
    • Perfect structures
      • Finding the cutoff distance
      • Steinhardt’s parameters - cutoff neighbor method
    • Structures with thermal vibrations
      • cutoff method
  • Disorder variable
  • Distinction of solid liquid atoms and clustering
    • Clustering algorithm
  • Clustering based on a custom property
• Angle based methods
  • Angular parameter
    • Create structures
  • \(\chi\) parameters
• Voronoi tessellation
  • Voronoi parameters
  • Voronoi volume
• Other examples