icet has been developed at the Department of Physics at Chalmers University of Technology (Gothenburg, Sweden), in collaboration with the Data Analysis group at the Data Management and Software Center of the European Spallation Source (Copenhagen, Denmark). The conda-forge recipes have been generously set up by Jan Janssen.

When using icet in your research please cite the following paper:

M. Ångqvist, W. A. Muñoz, J. M. Rahm, E. Fransson, C. Durniak, P. Rozyczko, T. H. Rod, and P. Erhart
ICET – A Python Library for Constructing and Sampling Alloy Cluster Expansions
Advanced Theory and Simulations 2, 1900015 (2019)

There is also an extensive tutorial paper:

P. Ekborg-Tanner, P. Rosander, E. Fransson, and P. Erhart
Construction and sampling of alloy cluster expansions – A tutorial
arXiv:2405.14787 (2024)

You should also cite relevant background literature. The following list provides an incomplete set of examples. Please also consult the bibliography page and the original papers to ensure that credit is given where credit is due.

Structure enumeration

G. L. W. Hart and R. W. Forcade
Algorithm for generating derivative structures
Physical Review B 77, 224115 (2008)
G. L. W. Hart and R. W. Forcade
Generating derivative structures from multilattices: Algorithm and application to hcp alloys
Physical Review B 80, 014120 (2009)

Special quasi-random structures

A. Zunger, S.-H. Wei, L. G. Ferreira, and J. E. Bernard.
Special quasirandom structures
Physical Review Letters 65, 353 (1990)
A. van de Walle, P. Tiwary, M. de Jong, D.L. Olmsted, M. Asta, A. Dick, D. Shin, Y. Wang, L.-Q. Chen, and Z.-K. Liu
Efficient stochastic generation of special quasirandom structures
Calphad 42, 13 (2013)

Ground state finding via MIP

P. M. Larsen, K. W. Jacobsen, and J. Schiøtz
Rich Ground-State Chemical Ordering in Nanoparticles: Exact Solution of a Model for Ag-Au Clusters
Physical Review Letters 120, 256101 (2018)

MC simulations in the variance-constrained semi-grandcanonical ensemble

B. Sadigh, and P. Erhart
Calculation of excess free energies of precipitates via direct thermodynamic integration across phase boundaries
Physical Review B 86, 134204 (2012)

Bayesian cluster expansions

T. Mueller and G. Ceder
Bayesian approach to cluster expansions
Physical Review B 80, 024103 (2009)

Merging orbits

P. Ekborg-Tanner and P. Erhart
Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations
Journal of Physical Chemistry C 125, 17248 (2021)

Cluster expansions with strain

D. B. Laks, L. G. Ferreira, S. Froyen, and A. Zunger
Efficient cluster expansion for substitutional systems
Phys. Rev. B 46, 12587 (1992)
J. M. Rahm, J. Löfgren, and P. Erhart
Quantitative predictions of thermodynamic hysteresis: Temperature-dependent character of the phase transition in Pd–H
Acta Mater. 227, 117697 (2022)