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reference calculation on unlabelled fit configs #7

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casv2 opened this issue Feb 26, 2023 · 0 comments
Open

reference calculation on unlabelled fit configs #7

casv2 opened this issue Feb 26, 2023 · 0 comments

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@casv2
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casv2 commented Feb 26, 2023 •
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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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