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visualization follow up #75

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4 tasks
Tracked by #5
joshkamm opened this issue May 7, 2024 · 0 comments
Open
4 tasks
Tracked by #5

visualization follow up #75

joshkamm opened this issue May 7, 2024 · 0 comments

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@joshkamm
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joshkamm commented May 7, 2024

  • How to allow for the user to run something like crest for the ancillary ligand and provide their own conformers that way (on optionally integrate crest)
  • Something to make it easier to play through the nodes of a string (e.g. buttons like molden, keyboard shortcut)
  • Enable visualization to explore structures from which a transition state came (energy for filtered structures set to 200+index)
  • Extract trajectory from ASE and visualize with molstar
@joshkamm joshkamm mentioned this issue May 7, 2024
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