AlexandriaChemistry/ACT

Make outlier information more useful

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#1,383 opened on Jul 17, 2026

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enhancementgood first issue

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Description

Overview of COULOMB-Train outliers for ACM (Diff > 4.294)
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Name                                         Reference           ACM      ACT-Ref.
water#water                                    -37.898      -42.7378      -4.83978
water#water                                    -36.454      -32.1057       4.34832

this should contain the number of the structure/dimer.

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