Correction to: npj Computational Materials https://doi.org/10.1038/s41524-024-01252-3, published online 02 April 2024

In this article, the layout of Figures 3,4, 8 and 9 has been changed to single and full width for better presentation.

Also, in the “Acknowledgements” section the funding information “This research was funded in whole or in part by the Austrian Science Fund (FWF) [10.55776/T1308]. For open access purposes, the author has applied a CC BY public copyright license to any author accepted manuscript version arising from this submission.” was omitted. The original article has been corrected.