Automated coordination corrected enthalpies with AFLOW-CCE

TL;DR

AFLOW-CCE is an automated tool that applies coordination corrected enthalpies to improve thermodynamic predictions of ionic materials, integrating structural analysis, oxidation state determination, and temperature effects.

Contribution

This work introduces AFLOW-CCE, an implementation of the CCE method into the AFLOW framework, enabling automated correction of formation enthalpies for ionic compounds.

Findings

Achieves mean absolute errors close to 25 meV/atom

Automates oxidation number determination and structural analysis

Includes temperature effects through vibrational contribution parametrization

Abstract

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., 25meV/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.