# Credits¶

**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)