reference calculation on unlabelled fit configs

#7 · open · 0 comments

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casv2

Ultimately we'll want to be able to send our "shopping list" or fit configs to HAL and have it return a ACE model. This would require HAL to run DFT calculations on the unlabelled configurations and automatically determine the E0 too. This aids usability and would allow users to send a few configurations of interest and receive a stable ACE model, only having to specify `HAL_traj_params`.

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