Mercurial > repos > muon-spectroscopy-computational-project > pm_muairss_read
view test-data/clusters.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: 2021-09-16 15:16:14.755024 Structure file(s): input.cell Parameter file: params.yaml Clustering method: Hierarchical t = 0.2 ******************* Clusters for si: CALCULATOR: uep 2 clusters found ----------- Cluster 1 ----------- Structures: 40 Energy (eV): Minimum Average StDev -8.49 -8.49 0.00 Minimum energy structure: si_28 Structure list: si_1 si_3 si_4 si_5 si_6 si_7 si_9 si_10 si_11 si_12 si_13 si_14 si_15 si_16 si_17 si_18 si_19 si_20 si_21 si_22 si_24 si_25 si_27 si_28 si_29 si_30 si_31 si_32 si_33 si_34 si_35 si_36 si_37 si_38 si_39 si_40 si_41 si_42 si_43 si_44 ----------- Cluster 2 ----------- Structures: 4 Energy (eV): Minimum Average StDev -8.43 -8.43 0.00 Minimum energy structure: si_8 Structure list: si_2 si_8 si_23 si_26 ---------- Similarity (ranked): 1 <--> 2 (distance = 0.200) -------------------------- ==========================