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comparison test-data/clustout-uep-kmeans.txt @ 4:40071ff77285 draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit 70a4d37ecdf5d586703cfc509922311e95d3205c
author | muon-spectroscopy-computational-project |
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date | Tue, 18 Jul 2023 13:26:40 +0000 |
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1 | |
2 **************************** | |
3 | | | |
4 | PYMUON-SUITE | | |
5 | MuAirss Clusters report | | |
6 | | | |
7 **************************** | |
8 | |
9 Name: Si | |
10 Date: 2022-06-21 09:32:03.839222 | |
11 Structure file(s): input_structure.cell | |
12 Parameter file: params.yaml | |
13 | |
14 Clustering method: k-Means | |
15 k = 2 | |
16 | |
17 | |
18 ******************* | |
19 | |
20 Clusters for Si: | |
21 CALCULATOR: uep | |
22 2 clusters found | |
23 | |
24 | |
25 ----------- | |
26 Cluster 1 | |
27 ----------- | |
28 Structures: 12 | |
29 | |
30 Energy (eV): | |
31 Minimum Average StDev | |
32 -8.49 -8.49 0.00 | |
33 | |
34 Minimum energy structure: Si_1 | |
35 | |
36 | |
37 Structure list: | |
38 Si_1 Si_2 Si_5 Si_6 | |
39 Si_7 Si_8 Si_9 Si_10 | |
40 Si_11 Si_12 Si_13 Si_14 | |
41 | |
42 ----------- | |
43 Cluster 2 | |
44 ----------- | |
45 Structures: 2 | |
46 | |
47 Energy (eV): | |
48 Minimum Average StDev | |
49 -8.43 -8.43 0.00 | |
50 | |
51 Minimum energy structure: Si_3 | |
52 | |
53 | |
54 Structure list: | |
55 Si_3 Si_4 | |
56 | |
57 ---------- | |
58 | |
59 Similarity (ranked): | |
60 1 <--> 2 (distance = 0.218) | |
61 | |
62 -------------------------- | |
63 | |
64 | |
65 ========================== | |
66 |