Automated coordination corrected enthalpies with AFLOW-CCE

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