create ads files (#34)

* create ads files * edvin fabian session - live * compute e ads with the correct ref - add to atoms info as 1d prop * cleanup * lint * update adsorption code * compute adsorption energies * add labels --------- Co-authored-by: Edvin Fako <[email protected]> Co-authored-by: Fabian Zills <[email protected]>
basf · Dec 12, 2024 · 142701f · 142701f
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diff --git a/examples/adsorption/README.md b/examples/adsorption/README.md
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+```bash
+mlipx recipes adsorption --models mace_mp,sevennet,orb_v2,mattersim --slab-config '{"crystal": "fcc111", "symbol": "Cu", "size": [3,4,4]}' --smiles CCO --repro
+mlipx compare --glob "*RelaxAdsorptionConfigs"
+```