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ElliottKasoarElliottKasoar
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Add missing metrics file
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‎ml_peg/analysis/molecular/GMTKN55/metrics.yml‎

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metrics:
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Small systems:
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good: 0.5
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bad: 50.0
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unit: kcal/mol
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tooltip: "Weighted Mean Absolute Deviation"
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level_of_theory: PBE
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weight: 0
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Large systems:
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good: 0.5
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bad: 50.0
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unit: kcal/mol
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tooltip: "Weighted Mean Absolute Deviation"
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level_of_theory: PBE
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weight: 0
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Barrier heights:
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good: 0.5
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bad: 50.0
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unit: kcal/mol
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tooltip: "Weighted Mean Absolute Deviation"
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level_of_theory: PBE
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weight: 0
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Intramolecular NCIs:
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good: 0.5
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bad: 50.0
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unit: kcal/mol
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tooltip: "Weighted Mean Absolute Deviation"
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level_of_theory: PBE
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weight: 0
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Intermolecular NCIs:
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good: 0.5
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bad: 50.0
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unit: kcal/mol
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tooltip: "Weighted Mean Absolute Deviation"
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level_of_theory: PBE
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weight: 0
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WTMAD:
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good: 0.5
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bad: 50.0
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unit: kcal/mol
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tooltip: "Total Weighted Mean Absolute Deviation"
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level_of_theory: PBE
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weight: 1

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