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Parameters with sub-populations of errors, suggesting a split could be useful

Bonds

Summary:

  • Errors potentially due to electrostatics and/or other parameters: b4 (a41), b8 (elect), b9 (r4 angle), b42 (elec), b56 (a33/r4), b57 (a33/r4), 70 (elec), 73 (elec), 68 (elec) (all halogens)

  • Errors likely due to bonds: b6, b10 (could be angle), b17 (could be due to r5 angle), b25, b27, b56

  • Unclear: b9, b11, b28, b88

  • More data: b24, (not listed here as a problem but has only a few training molecules) b82, b81, b78, 77, b66

b4_hist.png

b6_hist.png

b8_hist.png

b9_hist.png

b10_hist.png

b11_hist.png

b17_hist.png

b24_hist.png

b25_hist.png

b27_hist.png

b28_hist.png

b42_hist.png

b56_hist.png

b57_hist.png

b68_hist.png

b70_hist.png

b72_hist.png

b88_hist.png

Angles

a12_hist.png

a13_hist.png

a14_hist.png

a15_hist.png

a18a_hist.png

a25_hist.png

a28_hist.png

a29_hist.png

a33_hist.png

a40_hist.png

a41_hist-20240807-172927.pngImage Added

a41a_hist.png

Parameters with systematic errors (median error > 0)

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