GBMaker: an efficient and open-source Python library for making grain boundaries

In this talk, we will present an efficient and open-source Python library for generating periodic boundary structures, Grain Boundary Maker (GBMaker). This software is designed to construct various grain boundary structures from a general cubic and non-cubic bulk crystal structure. A convenient command line tool has also been provided to enable easy and fast construction of tilt and twist boundaries by providing parameters including the degree of fit (Σ), rotation axis, grain boundary plane and initial bulk crystal structure. Our software can greatly help accelerate the computational and theoretical investigation of grain boundary structures.