Welcome to SHRY

Welcome to SHRY#

SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ordered structures corresponding to a given disordered structure.

SHRY logo

The following features of SHRY are highlighted:

  • Use of Canonical Augmentation to handle atomic substitution

  • Efficient enumeration of valid substitution patterns

  • Support for supercell generation

  • Interfaces with Pymatgen structures

License#

MIT license.

Developers#

  • Kosuke Nakano, National Institute for Materials Science

  • Genki Imam Prayogo, AdvanceSoft Corporation

Acknowledgements#

SHRY development is currently supported by:

  • National Institute for Materials Science (NIMS).

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