General announcements

Any other relevant announcements (software codes, databases, websites, etc.)

icet — Cluster expansions in Python (No replies)

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.

Back to General announcements...

Leave a Reply

This site uses Akismet to reduce spam. Learn how your comment data is processed.

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