Welcome to ABCrystal’s tutorial!


I understand that most readers (including me) hate reading lengthy software manual. Thus:

  • This tutorial is composed of many practical examples. In each case, you can finish a crystal structure predction under step-by-step instructions.

  • You can just go over the Contents below, see which “Example” subsection is the most relevant to your interested problems and then go there!


The best way to support the development of ABCrystal is that in any published works using ABCrystal, please include the following references:

Below is the graph representation learning-enabled automatic atom typing algorithm used in ABCrystal:


ABCrystal has included spglib for space group manipulation. Please also cite spglib if you have used ABCrystal: