Ogre interface

This code is a fast-screening computational tool for structure prediction of organic/inorganic epitaxial interfaces.

The inputs include:

• ogre_interfaces.ini: Includes setting for lattice matching and structure generation
• The bulk structure of substrate and film

Installation

• python ./setup.py develop

Basic Command

Create organic interfaces: 'python main.py --path test/organic/'

Create organic Interfaces with repaired molecules: 'python main.py --path test/organic/ --repair True'

Create inorganic interfaces: 'python main.py --path test/inorganic/'