Welcome to aimsgb’s documentation!

aimsgb is an efficient and open-source Python library for generating atomic coordinates in periodic grain boundary models. It is designed to construct various grain boundary structures from cubic and non-cubic initial configurations. A convenient command line tool has also been provided to enable easy and fast construction of tilt and twist boundaries by assigining the degree of fit (Σ), rotation axis, grain boundary plane and initial crystal structure.

We also provide a web-based GUI to access aimsgb framework: aimsgb.org

Getting started