Fig. 1: Workflow for the automated identification of stable adsorption configurations in the huge chemical space. | Nature Communications

Fig. 1: Workflow for the automated identification of stable adsorption configurations in the huge chemical space.

From: Automated exploitation of the big configuration space of large adsorbates on transition metals reveals chemistry feasibility

Fig. 1

Skeleton configurations containing only the carbon are enumerated exhaustively using the knowledge-based rules, followed by force field (FF) optimization to remove strained configurations. An unstrained skeleton is converted to adsorbates by substituting O and adding hydrogen atoms. For adsorbates with ≤3 heteroatoms (non-hydrogen atoms), multi-fidelity DFT calculations are performed to assess their stability. The model is used to predict the stability of larger adsorbates. Based on the score, screening selects the promising candidates for DFT calculations. The stable adsorbates are gathered to make the final set.

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