Mercurial > repos > muon-spectroscopy-computational-project > pm_muairss_read
view test-data/clustout-dftb.txt @ 2:eb6382889b92 draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit 6a07c4caed5ef35f35198d54ebafd7d1d6d60edb
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Thu, 15 Sep 2022 10:25:00 +0000 |
| parents | 49b6d76139da |
| children |
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**************************** | | | PYMUON-SUITE | | MuAirss Clusters report | | | **************************** Name: Si Date: 2022-06-21 09:31:14.069470 Structure file(s): input_structure.cell Parameter file: params.yaml Clustering method: Hierarchical t = 0.2 ******************* Clusters for Si: CALCULATOR: dftb+ 3 clusters found ----------- Cluster 1 ----------- Structures: 27 Energy (eV): Minimum Average StDev -280.60 -280.60 0.00 Minimum energy structure: Si_2 Structure list: Si_1 Si_2 Si_5 Si_7 Si_8 Si_10 Si_12 Si_15 Si_17 Si_19 Si_20 Si_21 Si_22 Si_23 Si_27 Si_28 Si_29 Si_30 Si_31 Si_32 Si_33 Si_34 Si_35 Si_37 Si_40 Si_41 Si_43 ----------- Cluster 2 ----------- Structures: 3 Energy (eV): Minimum Average StDev -284.54 -284.54 0.00 Minimum energy structure: Si_9 Structure list: Si_9 Si_25 Si_38 ----------- Cluster 3 ----------- Structures: 14 Energy (eV): Minimum Average StDev -282.63 -282.63 0.00 Minimum energy structure: Si_42 Structure list: Si_3 Si_4 Si_6 Si_11 Si_13 Si_14 Si_16 Si_18 Si_24 Si_26 Si_36 Si_39 Si_42 Si_44 ---------- Similarity (ranked): 2 <--> 3 (distance = 1.917) 1 <--> 3 (distance = 2.056) 1 <--> 2 (distance = 3.951) -------------------------- ==========================