pmrv / aimsgb

Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)

Introduction

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

Install aimsgb

Method 1: Use Pip

The easiest way to install aimsgb is to simply run a one-liner in pip:

pip install aimsgb

Method 2: Use Git to install

1. Clone the latest version from github:

   git clone https://github.com/ksyang2013/aimsgb.git

2. Navigate to aimsgb folder:

   cd aimsgb

3. Type in the root of the repo:

   pip install .

4. or to install the package in development mode:

   pip install -e .

Usage

Refer to the documentation for more details.

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

Copyright

Copyright (C) 2018 The Regents of the University of California

All Rights Reserved. Permission to copy, modify, and distribute this software and its documentation for educational, research and non-profit purposes, without fee, and without a written agreement is hereby granted, provided that the above copyright notice, this paragraph and the following three paragraphs appear in all copies. Permission to make commercial use of this software may be obtained by contacting:

Office of Innovation and Commercialization 9500 Gilman Drive, Mail Code 0910 University of California La Jolla, CA 92093-0910 [phone] [email protected]

This software program and documentation are copyrighted by The Regents of the University of California. The software program and documentation are supplied “as is”, without any accompanying services from The Regents. The Regents does not warrant that the operation of the program will be uninterrupted or error-free. The end-user understands that the program was developed for research purposes and is advised not to rely exclusively on the program for any reason.

IN NO EVENT SHALL THE UNIVERSITY OF CALIFORNIA BE LIABLE TO ANY PARTY FOR DIRECT, INDIRECT, SPECIAL, INCIDENTAL, OR CONSEQUENTIAL DAMAGES, INCLUDING LOST PROFITS, ARISING OUT OF THE USE OF THIS SOFTWARE AND ITS DOCUMENTATION, EVEN IF THE UNIVERSITY OF CALIFORNIA HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. THE UNIVERSITY OF CALIFORNIA SPECIFICALLY DISCLAIMS ANY WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE. THE SOFTWARE PROVIDED HEREUNDER IS ON AN “AS IS” BASIS, AND THE UNIVERSITY OF CALIFORNIA HAS NO OBLIGATIONS TO PROVIDE MAINTENANCE, SUPPORT, UPDATES, ENHANCEMENTS, OR MODIFICATIONS.

Authors

Dr. Jianli Cheng ([email protected])

Prof. Kesong Yang ([email protected])

About the aimsgb Development Team

http://materials.ucsd.edu/