UNCLE: a code for constructing cluster expansions for arbitrary lattices with minimal user-input
نویسندگان
چکیده
We present a new implementation of the cluster expansion formalism. The new code, UNiversal CLuster Expansion (UNCLE), consolidates recent advances in the methodology and leverages one new development in the formalism itself. As a core goal, the package reduces the need for user intervention, automating the method to reduce human error and judgment. The package extends standard cluster expansion formalism to the more complicated cases of ternary compounds, as well as surfaces, including adsorption and inequivalent sites. (Some figures in this article are in colour only in the electronic version)
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