Mercurial > repos > muon-spectroscopy-computational-project > pm_muairss_read
view test-data/clusters.txt @ 0:49b6d76139da draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Thu, 25 Aug 2022 16:18:39 +0000 |
| parents | |
| children |
line wrap: on
line source
**************************** | | | 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) -------------------------- ==========================