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ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
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Possible parallelization of get_descriptors() feature #383

Closed zarkoivkovicc closed 2 months ago

zarkoivkovicc commented 2 months ago

I would like to get descriptors for a list of molecules, and right now I have to call calculator.get_descriptors(config) for each molecule separately. It would be nice if we could put list[configs] and get a list of descriptors, in a way that each molecule is done in parallel (or in a relatively small amount of batches).

ilyes319 commented 2 months ago

You can do that by adapting the eval config scripts to also write the descriptors.