摘要
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-,two-,and threedimensional alloys,in a general multi-component and multi-sublattice framework.It is capable of dealing with complex materials comprising several atoms in their parent lattice.
基金
This work received partial funding from the German Research Foundation(DFG)through the CRC 1404(FONDA),project 414984028,and the NFDI consortium FAIRmat,project 460197019
the Max Planck Research Network BiGmax,and the European Union’s Horizon 2020 research and innovation program under the grant agreement N°951786(NOMAD CoE).
