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Add NEB [WIP] #393

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Add NEB [WIP] #393

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ElliottKasoar
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@ElliottKasoar ElliottKasoar commented Jan 29, 2025

Resolves #375

Starting point for NEB.

It's a bit fiddly, as most calculations are designed to take in a single input structure, whereas this requires two.

Would it also be useful to allow the full image band as an input, in which case interpolation could be skipped?

To do:

  • Add tests
  • Fix images/bands, possibly via pymatgen's AseAtomsAdaptor, as used in the tutorial
  • Add CLI
  • Update documentation

Note: needs rebasing after #392

@ElliottKasoar ElliottKasoar added the enhancement New/improved feature or request label Jan 29, 2025
@alinelena
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for the neb, since interpolate is a form of magic, I suggest we implement 3 solutions..

[ ] ase way
[ ] pymatgen way
[ ] user way, user provides the images

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Add Nudge Elastic Band
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