Correction to: npj Computational Materials (2017); doi:10.1038/s41524-017-0045-8; Published 2 October 2017

The affiliation details for George E. Froudakis were incorrect in this article. The correct affiliation details for this author are given below:

Department of Chemistry, University of Crete, Voutes Campus, GR-70013 Heraklion, Crete, Greece

This has now been corrected in the HTML and PDF versions of this article.