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It seems like in such cases the key mapping should also be specified as follows: Perhaps the tutorial config needs to be edited, but that's how I solved this problem. |
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I am trying to convert my own data into the extxyz format, but it seems like nequip is unable to recognize the energy field. I have put the energies into the
info['energy']andinfo['free_energy']of thease.Atomsobject I constructed, similar to thesitraj.xyzfile provided in the colab tutorial. However, I keep getting the runtime error for missing the energy:RuntimeError: The field keytotal_energyis not present in this datasetIs there something I missed? The header in my extxyz file looks like this:
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