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The all parameter benchmark is still running
Possible Splits
The figure above shows the distribution of Espaloma parameters for b84. Whereas the Espaloma average is at 741.5, the Sage value is dragged down to 719.6 by a small cluster of pattern matches near 700. Zooming in on this cluster shows that nearly all of the carbons are bound to nitrogen, with 3/104 bound to oxygen instead. This suggests that this parameter could potentially be refined by adding a more specific parameter like [#7X3]-[#6X4:1]-[#1:2] or [#7X3,#8X2]-[#6X4:1]-[#1:2]. Examples of these molecules are shown in the figures below.
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