Automated coordination corrected enthalpies with AFLOW-CCE
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 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 …