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BUG: Dispersion correction cannot be added to forcefield calculations with MACE when potentials are stored locally #1262

@JaGeo

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@JaGeo

I am typically running calculations on clusters without internet connection on the nodes. Thus, I cannot download MACE models on the fly but have to store them locally.

However, if I do so, this line automatically moves me to "MACECalculator" which does not have the dispersion correction implemented.

if isinstance(model, str | Path) and Path(model).exists():

I see two options:

  • we also add the dispersion correction in a separate calculator
  • we somehow add a flag that the model path is from a foundation model and therefore switch to "mace_mp".

@esoteric-ephemera suggestions are welcome

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