SOCCR is a derivative structure generating algorithm designed to mimic the supramolecular chemistry approach to building materials.
The goal of SOCCR is to enable users to formulate chemical principles for actively controlling ion ordering in crystalline solids by:
- Creating virtual structural libraries of ordered anion arrangements.
- Seamlessly incorporating DFT calculations to determine phase stability diagrams.
- Evaluating how chemical pressure and/or structural distortions may be used to direct ion order.
- Using data mining techniques to identify descriptors for ion order.
For more detailed information please refer to the README.pdf