Software publication: Automated coordination corrected enthalpies with AFLOW-CCE

Friedrich, Rico; Esters, Marco; Oses, Corey; Ki, Stuart; Brenner, Maxwell J.; Hicks, David; Mehl, Michael J.; Toher, Cormac; Curtarolo, Stefano

Software publication: Automated coordination corrected enthalpies with AFLOW-CCE

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

Abstract

The implementation of the coordination corrected enthalpies (CCE) method is available via the AFLOW software for materials discovery as the AFLOW-CCE module.

Keywords: materials themrodynamics; enthalpy correction; materials design

Verknüpfte Publikationen

DOI: 10.1103/PhysRevMaterials.5.043803 references this (Id 33011) publication
Automated coordination corrected enthalpies with AFLOW-CCE
ROBIS: 33006 has used this (Id 33011) publication of HZDR-primary research data

Software in externem Daten-Repositorium
Publication year 2021
Programming language: C++
System requirements: Unix
License: GNU General Public License version 3
Hosted on AFLOW: Link to location

Permalink: https://www.hzdr.de/publications/Publ-33011