aimsgb, 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. aimsgb is expected to greatly accelerate the theoretical investigation of grain boundary properties and facilitate the experimental analysis of grain boundary structures as well.
We also provide a web-based GUI to access aimsgb framework: aimsgb.org
Clone the latest version from github:
git clone firstname.lastname@example.org:ksyang2013/aimsgb.git
Navigate to aimsgb folder:
Type in the root of the repo:
pip install .
or to install the package in development mode:
pip install -e .
How to cite aimsgb
If you use aimsgb in your research, please consider citing the following work:
Jianli Cheng, Jian Luo, Kesong Yang. Aimsgb: An algorithm and open-source python library to generate periodic grain boundary structures. Computational Materials Science, 2018, 155, 92-103. doi:10.1016/j.commatsci.2018.08.029
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