Table 1 Added distance constraint for the force field optimization.

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

Distance constraint

k (kcal mol−1 Å−2)

req (Ã…)

SA–its lattice position, plane direction

105

0

SA–its lattice position, normal direction

103

0

AA–SA

4 × 103

2

  1. SA and AA indicate surface atom and adsorbate atom, respectively.
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