SMTG-Bham / 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:

  1. Enable user to specify indexes of atoms to apply bond distortions to
  2. Add Dimer distortion where 2 of the defect nearest neighbours (the ones closer together) are pushed to a distance of 2 A
  3. Add early-on detection of distortions that are stuck in high energy basins and rename them to "High_Energy" to avoid continuing their relaxation