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ShakeNBreak
Defect structure-searching employing chemically-guided bond distortions
https://shakenbreak.readthedocs.io
MIT License
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Merge changes from `sync_dimer` branch
#62
Closed
ireaml
closed
11 months ago
ireaml
commented
11 months ago
Changes:
Enable user to specify indexes of atoms to apply bond distortions to
Add
Dimer
distortion where 2 of the defect nearest neighbours (the ones closer together) are pushed to a distance of 2 A
Add early-on detection of distortions that are stuck in high energy basins and rename them to "High_Energy" to avoid continuing their relaxation
Changes:
Dimer
distortion where 2 of the defect nearest neighbours (the ones closer together) are pushed to a distance of 2 A