Nudged Elastic Band#473
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CompRhys
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Hi @CompRhys happy to work on this in 2 weeks! Defending my thesis next Friday so slammed with that but will have time to work on this and a few other things if interested after the fact. |
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Best of luck! the @ was just to try ensure you still got credit for the work that you did here on neb |
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This matches ASE, matching ASE treats all images as a single opt batch. Doing each image with it's own fire state led to ~3x the number of opt steps being needed.
This design is really messy and shouldn't be merged. Results shown from the two examples. Those should be cleaned up also. |
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I am unsure why at the end torchsim in this tutorial example stops being an envelope function to the ASE results. |
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To get this to work a concept of |
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This attempts to revive @mstapelberg's NEB work which was documented in #90. This is LLM assisted migration of the older code which does not yet work.