Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

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., ≈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.