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CLEASE

About

Quote

The Cluster Expansion in Atomic Simulation Environment (CLEASE) is a software package that simplifies the intricate setup and construction process of cluster expansion (CE). It provides a comprehensive set of tools for defining CE parameters, generating training structures, fitting effective cluster interaction (ECI) values, and running Monte Carlo simulations.

Installation

  1. Add clease to the list of installed Simmate apps with: 

    simmate config add clease

  2. Install the clease package in the same environment as Simmate: 

    uv pip install "simmate[clease]"