Welcome to Crystally’s documentation!

crystally is a python library to analyze and manipulate crystal structures. It is intended to be easy to learn and understand. Have a look at the how_do_i page to get started and an idea of the capabilities of the module.

In order to make the module as widely applicable as possible, I tried to keep crystally as clear, minimal and extensible as possible. So if you have some complicated structural analysis this module can provide tools to potentially achieve this goal more quickly.

I hope that crystally is as useful to you as it has been to me. ☺️

In order to understand crystally you should be familiar with the following conventions:

1. As an abbreviation for crystally we chose “cr” in examples, source code and tests.

2. Positions are always given as fractional coordinates.

3. Distances are always provided in Angstrom (\(10^{-10}\) m)

4. Angles are given as radians.

5. Only 3D crystal structures are supported.

Contents:

• How do I …
  • … install crystally?
  • … create a lattice?
  • … view the lattice?
  • … create a supercell?
  • … select an atom?
  • … create a vacancy?
  • … get the distance between two points in the lattice?
  • … change the position of an atom?
  • … increase the distance between two atoms?
  • … read and write vasp files?
• API Reference
  • Vectors
  • Atom
  • Lattice
  • File handling

Indices and tables

• Index

• Module Index

• Search Page