The computational design of materials with ionic bonds poses a critical challenge to thermodynamic modeling since density functional theory yields inaccurate predictions of their formation enthalpies. Progress requires leveraging physically insightful correction methods. The recently introduced coordination corrected enthalpies (CCE) method delivers accurate formation enthalpies with mean absolute errors close to room temperature thermal energy, i.e., $\approx 25$ meV/atom. The CCE scheme, depending on the number of cation-anion bonds and oxidation state of the cation, requires an automated analysis of the system to determine and apply the correction. Here, we present AFLOW-CCE—our implementation of CCE into the AFLOW framework for computational materials design. It features a command line tool, a web interface, and a Python environment. The workflow includes a structural analysis, automatically determines oxidation numbers, and accounts for temperature effects by parametrizing vibrational contributions to the formation enthalpy per bond.

中文翻译：

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AFLOW-CCE自动协调校正的焓

具有离子键的材料的计算设计对热力学建模提出了关键挑战，因为密度泛函理论无法准确预测其形成焓。要取得进步，就需要利用有见识的身体矫正方法。最近引入的配位校正焓（CCE）方法可提供精确的地层焓，其平均绝对误差接近于室温热能，即$\approx 25$meV /原子。CCE方案取决于阳离子-阴离子键的数量和阳离子的氧化态，需要对系统进行自动分析以确定并应用校正。在这里，我们介绍AFLOW-CCE，这是我们在计算材料设计的AFLOW框架中对CCE的实现。它具有命令行工具，Web界面和Python环境。该工作流程包括结构分析，自动确定氧化数并通过参数化对每个键的形成焓的振动贡献来说明温度影响。