annotate test-data/clustout-uep-kmeans.txt @ 4:40071ff77285 draft default tip

planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit 70a4d37ecdf5d586703cfc509922311e95d3205c

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|                          |
|       PYMUON-SUITE       |
|  MuAirss Clusters report |
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Name: Si
Date: 2022-06-21 09:32:03.839222
Structure file(s): input_structure.cell
Parameter file: params.yaml

Clustering method: k-Means
    k = 2


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Clusters for Si:
CALCULATOR: uep
	2 clusters found


	-----------
	Cluster 1
	-----------
	Structures: 12

	Energy (eV):
	Minimum		Average		StDev
	-8.49		-8.49		0.00

	Minimum energy structure: Si_1


	Structure list:
	Si_1	Si_2	Si_5	Si_6	
	Si_7	Si_8	Si_9	Si_10	
	Si_11	Si_12	Si_13	Si_14	

	-----------
	Cluster 2
	-----------
	Structures: 2

	Energy (eV):
	Minimum		Average		StDev
	-8.43		-8.43		0.00

	Minimum energy structure: Si_3


	Structure list:
	Si_3	Si_4	

	----------

	Similarity (ranked):
	1 <--> 2 (distance = 0.218)

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