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Score diatomics on PBE bond length, wall, and force flips - #456

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anyangml wants to merge 10 commits into
deepmodeling:mainfrom
anyangml2nd:feat/diatomic-pbe-metrics
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anyangml wants to merge 10 commits into
deepmodeling:mainfrom
anyangml2nd:feat/diatomic-pbe-metrics

Require complete diatomic coverage and persist reference baselines

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succeeded Oct 14, 2026 in 1m 37s