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ScaleLat (Scale Lattice) is a computer program written in C for performingthe atomic structure analysis of multi-phase system or high entropy alloys(HEAs). The program implements an atomic cluster extraction algorithm to obtainall independent and symmetry-reduced characteristic chemical structures for thecomplex atomic configurations which are usually obtained from moleculardynamics or kinetic Monte-Carlo simulations for supercell containing more than104 atoms. ScaleLat employes an efficient and unique chemical structurematching algorithm to map all extracted atomic clusters from a large supercell(>10^4 atoms) to a representative small one (~ 10^3 or less), providing thepossibility to directly use the highly accurate quantum mechanical methods tostudy the electronic, magnetic, and mechanical properties of multi-componentalloys with complex microstructures. We demonstrate the capability of ScaleLatcode by conducting both the atomic structure analysis and chemical structurematching procedure for Fe-12.8 at.% Cr binary alloy and equiatomic CrFeCoNiCuhigh entropy alloy, and by successfully obtaining the representativelysupercells containing 10^2~10^3 atoms of the two alloys. Overall, ScaleLatprogram provides a universal platform to efficiently project all essentialchemical structures of large complex atomic structures to a relativelyeasy-handling small supercell for quantum mechanical calculations of varioususer interested properties.

ScaleLat: A chemical structure matching algorithm for mapping atomic structure of multi-phase system and high entropy alloys