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Calculate atomic energy

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Post time: 2020-08-25 17:23:38
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Hello,

I want to calculate atomic energy E_i for lattice thermal conductivity calculations.
As I understood, DeepMD-kit calculates the total energy by summing up all atomic energies in a system but does not output them.
(even though training data are not labeled by atomic energies, but only by total energies)

Is it possible to make the DeepMD-kit output atomic-energy information?
Currently, I am using LAMMPS for simulations, it would be perfect for me if LAMMPS codes can be edited.

Thank you!
Best regards, YJ Choi.
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Post time: 2020-08-25 23:42:28 From the mobile phone
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You can use the compute pe/atom command in LAMMPS: https://lammps.sandia.gov/doc/compute_pe_atom.html
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 Author| Post time: 2020-08-26 02:19:35
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Oh, it is already available.
Thanks!
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