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Atomistic models like tight-binding (TB), bond-order potentials (BOP) andclassical potentials describe the interatomic interaction in terms ofmathematical functions with parameters that need to be adjusted for aparticular material. The procedures for constructing TB/BOP models differ fromthe ones for classical potentials. We developed the BOPcat software package asa modular python code for the construction and testing of TB/BOPparameterizations. It makes use of atomic energies, forces and stressesobtained by TB/BOP calculations with the BOPfox software package. It provides agraphical user interface and flexible control of raw reference data, of derivedreference data like defect energies, of automated construction and testingprotocols, and of parallel execution in queuing systems. We outline theconcepts and usage of the BOPcat software and illustrate its key capabilitiesby exemplary constructing and testing of an analytic BOP for Fe. Theparameterization protocol with a successively increasing set of reference dataleads to a magnetic BOP that is transferable to a variety of properties of theferromagnetic bcc groundstate and to crystal structures that were not part ofthe training set.

BOPcat software package for the construction and testing of tight-binding models and bond-order potentials