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Automated Enthalpy Corrections for Materials Design of Ionic Systems: AFLOW-CCE

Friedrich, R.; Esters, M.; Oses, C.; Ki, S.; Brenner, M. J.; Hicks, D.; Mehl, M. J.; Toher, C.; Curtarolo, S.


Materials databases such as AFLOW [1] leverage ab initio calculations
for autonomous materials design. The predictive power critically relies
on accurate formation enthalpies — quantifying the thermodynamic
stability of a system. For ionic materials such as oxides and nitrides,
standard DFT leads to errors of several hundred meV/atom [2,3].
We have recently developed the "coordination corrected enthalpies"
(CCE) method yielding highly accurate room temperature formation
enthalpies with mean absolute errors down to 27 meV/atom [3]. Here,
we introduce AFLOW-CCE [4] — our implementation of CCE into
the AFLOW framework. It provides a tool where users can input
a structure file and receive the CCE corrections, or even the CCE
formation enthalpies if pre-calculated LDA, PBE or SCAN values are
provided. The implementation features a command line tool, a web
interface, and a Python environment.
[1] S. Curtarolo et al., Comput. Mater. Sci. 58, 218 (2012).
[2] V. Stevanović et al., Phys. Rev. B 85, 115104 (2012).
[3] R. Friedrich et al., npj Comput. Mater. 5, 59 (2019).
[4] R. Friedrich et al., Phys. Rev. Mater. 5, 043803 (2021).

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