Cluster expansion tutorials

On this page you can find the jupyter notebooks demonstrating the construction and sampling of alloy cluster expansions accompanying the paper Construction and sampling of alloy cluster expansions - A tutorial. To run these notebooks you need both the notebooks and the data, which can be downloaded from zenodo.

Credits

The notebooks shown here accompany the following tutorial paper. When using these tutorial notebooks as the basis for your own work please cite this paper.

P. Ekborg-Tanner, P. Rosander, E. Fransson, and P. Erhart

Construction and sampling of alloy cluster expansions - A tutorial

PRX Energy 3, 042001 (2024)

doi: 10.1103/PRXEnergy.3.042001

The notebooks use the icet package, the documentation of which can be found here. When using icet in your research please cite the following paper. Please also cite pertinent feature specific references, which you can find here.

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)

doi: 10.1002/adts.201900015

Notebooks

• Part 1: CE construction
  • Structure enumeration
  • Random structure generation
  • Condition number selection of structures
  • Active learning
  • Orthogonal structure generation
  • Cutoff selection
  • Regression methods
  • Hyper-parameter scans
• Part 2: Low-symmetry systems
  • Regular CE
  • Merged CE
  • Bayesian CE
  • CE with weighted constraints
  • Segregation energies
• Part 3: MC sampling
  • Canonical ensemble
  • SGC and VCSGC ensembles
  • The VCSCG variance constraint \(\bar{\kappa}\)

Acknowledgments

The tutorial notebooks compiled here have been developed by Pernilla Ekborg-Tanner, Petter Rosander, Erik Fransson, and Paul Erhart at the Department of Physics of Chalmers University of Technology in Gothenburg, Sweden with funding from the Swedish Research Council and the National Academic Infrastructure for Supercomputing in Sweden.