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Missing energy and forces in start and end images of the OC20 NEB dataset #877

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LarsSchaaf opened this issue Oct 14, 2024 · 0 comments

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@LarsSchaaf
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Thank you for sharing such a nice dataset of NEB optimisation trajectories. I was wondering if you could also share the single point energy (and maybe also residual forces) of the start and end images. This would allow comparing barriers and reaction energies. Would greatly appreciate it.

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