Histogram from Scientific Research

The absolute difference in r.m.s.d. (top) and | Δ E TS | (bottom) for generated structures at nfe = 6 and nfe = 200. Structures where nfe = 200 gives better quality are shown in blue; others are shown in red. A threshold below which the comparison is not chemically meaningful is shown (dashed vertical line). Reference TS structure and React-OT-generated structure at nfe = 6 (pink) and nfe = 200 (sky blue) for a select reaction. Atoms in the reference TS are coloured as follows: C, grey; N, blue; O, red; H, white.

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