CLEASE - The open-source Cluster Expansion tool for materials science and computational chemistry

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Run simulations on high-performance computing infrastructure, leverage advanced visualization tools, build complex workflows, and collaborate seamlessly with your research team.

HPC Computing

Advanced Visualization

Next Steps

Learn the fundamentals of using CLEASE, from installation to building cluster expansion models and running Monte Carlo simulations.

Getting Started

Learn cLEASE is a powerful and flexible cluster expansion (CE) framework for studying thermodynamic properties of dis...

Jupyter Notebook

Learn how to use CLEASE through interactive Jupyter notebook examples in Google Colab.

Specify Concentration Ranges

Learn specify the concentration ranges of species

Monte Carlo Sampling

Learn monte Carlo Sampling CLEASE currently support two ensembles for Monte Carlo sampling: canonical and semi-grand ...

API Reference

Learn about the complete API reference for all CLEASE functionality.