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Refer to #4546
You can just select it from all of the results. |
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I have received a DeepMD potential from collaborator, and it yields total energy of a configuration. How can I get per-atom energy in DeepMD (tensorflow backend)? I want to manually separate the partial energy of some particles.
Also can I get partial forces? For example if I have n atoms, can I ask DeepMD to only give me forces on particle i?
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