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Consider replacing slab/adsorbate generation functions with those from surfaxe or OCP
https://github.com/SMTG-Bham/surfaxe https://github.com/Open-Catalyst-Project/Open-Catalyst-Dataset/tree/main
What do you think about ACAT? https://asm-dtu.gitlab.io/acat/
Huh! Looks very useful. I hadn't heard of it before. Thanks for sharing.
(It turns out that the routines I already have implemented are basically the same as the OCP ones so the point there is moot).