Correction to: npj Computational Materials https://doi.org/10.1038/s41524-021-00590-w, published online 29 July 2021

The original version of this Article contained an error in Fig. 2, in which the colour coding of the legend, depicting the data for ‘PW-PAW’ and ‘FE-AE’, is interchanged. This has been corrected in both the PDF and HTML versions of the Article.