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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.
The text was updated successfully, but these errors were encountered:
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.
The text was updated successfully, but these errors were encountered: