Atomistic models like tight-binding (TB), bond-order potentials (BOP) and classical potentials describe the interatomic interaction in terms of mathematical functions with parameters that need to be adjusted for a particular material. The procedures for constructing TB/BOP models differ from the ones for classical potentials. We developed the BOPcat software package as a modular python code for the construction and testing of TB/BOP parameterizations. It makes use of atomic energies, forces and stresses obtained by TB/BOP calculations with the BOPfox software package. It provides a graphical user interface and flexible control of raw reference data, of derived reference data like defect energies, of automated construction and testing protocols, and of parallel execution in queuing systems. We outline the concepts and usage of the BOPcat software and illustrate its key capabilities by exemplary constructing and testing of an analytic BOP for Fe. The parameterization protocol with a successively increasing set of reference data leads to a magnetic BOP that is transferable to a variety of properties of the ferromagnetic bcc groundstate and to crystal structures that were not part of the training set.

中文翻译：

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用于构建和测试紧束缚模型和键序势的 BOPcat 软件包

紧束缚 (TB)、键序势 (BOP) 和经典势等原子模型根据数学函数描述了原子间相互作用，其中的参数需要针对特定​​材料进行调整。构建 TB/BOP 模型的过程不同于经典势的构建过程。我们开发了 BOPcat 软件包作为用于构建和测试 TB/BOP 参数化的模块化 Python 代码。它利用 BOPfox 软件包通过 TB/BOP 计算获得的原子能、力和应力。它提供了图形用户界面和对原始参考数据、衍生参考数据（如缺陷能量）、自动构建和测试协议以及排队系统中并行执行的灵活控制。我们概述了 BOPcat 软件的概念和用法，并通过示例性构建和测试 Fe 分析 BOP 来说明其关键功能。具有连续增加的参考数据集的参数化协议导致磁性 BOP，该磁性 BOP 可转移到铁磁 bcc 基态的各种属性和不属于训练集的晶体结构。