Cluster expansions in icet format for direct download
Pernilla Tanner, Christopher Linderälv, J. Magnus Rahm, Joakim Brorsson, Mattias Ångqvist, Magnus Fant, Paul Erhart · Zenodo (CERN European Organization for Nuclear Research) · 2023
This record contains cluster expansions (CEs) in icet format from the following three publications High-Throughput Characterization of Transition Metal Dichalcogenide Alloys: Thermodynamic Stability and Electronic Band Alignment, DOI:10.1021/acs.chemmater.2c01176 Hydrogen-Driven Surface Segregation in Pd Alloys from Atomic-Scale Simulations, DOI: 10.1021/acs.jpcc.1c00575 To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule ,DOI: 10.1002/anie.202013256 They are compiled here to enable easy access via, e.g., curl or wget.