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ASE vibrations example #630
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Thanks for sharing the information and the integration idea. We appreciate your suggestion. A PR is welcomed! |
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Hi,
from ASE version 3.22 there is a VibrationsData object that can be instantiated from Hessian data. It looks like this is very simple to use with TorchANI's analytic Hessian feature:
following the tutorial at
https://aiqm.github.io/torchani/examples/vibration_analysis.html
I can add
which returns
in agreement with
freq
. This object provides some other nice features, such as the.write_jmol()
and.iter_animated_mode()
methods for visualization. Of course, it also makes comparison with finite-displacement vibrations straightforward.Would it be helpful to open a PR adding some of this to the documentation?
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