most citedCELL: a Python package for cluster expansion with a focus on complex alloys

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cond-mat.mtrl-sci2023★ 1 cited

CELL: a Python package for cluster expansion with a focus on complex alloys

Santiago Rigamonti, Maria Troppenz, Martin Kuban +2

We present the Python package CELL, which provides a modular approach to the cluster expansion (CE) method. CELL can treat a wide variety of substitutional systems, including one-,…