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patonlab
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trip50

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Tabular Regression

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coupled-cluster

reaction-energy

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trip50 / data /aliases.csv

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initial release: TRIP50 v1.0.0 dataset, scripts, examples

e579e7e verified 1 day ago

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	alias,canonical
	13-R1,10-R1
	16-R2,15-R2
	17-R2,15-R1
	18-R1,8-R1
	19-R2,18-R2
	2-R1,1-P1
	25-P2,10-P2
	26-P1,25-P1
	26-R1,25-R1
	28-P1,27-P1
	28-P2,10-P2
	28-R1,25-R2
	28-R2,27-R1
	29-P1,27-P1
	29-R2,27-R1
	30-P1,27-P1
	30-R2,27-R1
	39-P2,38-P2
	4-R1,3-R1
	40-P1,38-P1
	41-P1,38-P1
	42-R2,15-R2
	44-R1,43-P1
	46-P1,44-P1
	46-R1,45-P1
	47-P1,44-P1
	48-P1,44-P1
	49-P1,44-P1
	50-P1,48-R1
	6-R1,5-R1
	6-R2,5-R2