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Consider replacing slab/adsorbate generation functions with those from surfaxe or OCP

Open Andrew-S-Rosen opened this issue 2 years ago • 2 comments

https://github.com/SMTG-Bham/surfaxe https://github.com/Open-Catalyst-Project/Open-Catalyst-Dataset/tree/main

Andrew-S-Rosen avatar Sep 08 '23 22:09 Andrew-S-Rosen

What do you think about ACAT? https://asm-dtu.gitlab.io/acat/

tomdemeyere avatar Oct 06 '24 11:10 tomdemeyere

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).

Andrew-S-Rosen avatar Oct 06 '24 22:10 Andrew-S-Rosen