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icet — Cluster expansions in Python (No replies)

erhart
4 weeks ago
erhart 4 weeks ago

icet is a tool for the construction and sampling of alloy cluster expansions. icet is written in Python to allow easy integration with countless first-principles codes and analysis tools accessible from Python. All computationally demanding parts are, however, written in C++ providing performance while maintaining portability.

icet is hosted on gitlab and can be readily installed via pip from the PyPi repository. A detailed description of the functionality provided as well as an extensive tutorial can be found in the user guide.




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Ab initio (from electronic structure) calculation of complex processes in materials