11.5.1. StructOpt

ATTENTION: StructOpt is being moved to its own repository for further improvement. Please see http://github.com/uw-cmg/StructOpt_modular and contact its developers for more information. (2017-03-07)

Author: Amy Kaczmarowski

Research and development: Min Yu, Hyunseok Ko

  • StructOpt is a general optimizer for python, targeted at identifying stable atomic structures.

  • StructOpt is available as a standalone tool located at <MAST installation directory or unzipped MAST-<version>.tar.gz directory>/MAST/structopt.

    • Integration with MAST and use with VASP is under development.
  • For more information, please see the user guide at <MAST installation directory or unzipped MAST-<version>.tar.gz directory>/MAST/structopt/StructOpt_User_Guide_v1.docx STEM supplement to code

Author: Min Yu

Structopt has been extended to be able to read in a structure and simulate a STEM image using a convolution method.