CLuster Expansion in Atomistic Simulation Environment (clease)

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library 1.2.0 ·python
verified May 26, 2026

CLEASE (CLuster Expansion in Atomistic Simulation Environment) is a Python package for constructing and handling cluster expansion Hamiltonians for materials simulations, often used in conjunction with ASE. It is currently at version 1.2.0 and receives updates periodically, with the last major release in April 2024.

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