beef-uncertainty

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# BEEF Uncertainty

## Procedure

1. Relax every required component with a BEEF-compatible setup.
2. Generate ensemble calculations from relaxed structures.
3. Run the ensemble jobs in dry-run unless live HPC is explicitly authorized.
4. Parse ensemble output with `matsci_parse_beef_ensemble`, then report mean
   and spread/interval for the target energy difference.
5. For adsorption uncertainty, compare ensemble energy components with
   `matsci_compare_beef_adsorption`.
6. Preserve raw ensemble outputs and analysis parameters.

## Pitfalls

- BEEF uncertainty is not a substitute for using the same functional across
  every energy component.
- Do not mix relaxed PBE geometries and BEEF energies unless the user explicitly
  asks for that approximation and the report labels it.

## Verification

Run `matsci_run_harness` with suite `beef`.

From chouyoudou/matsci-mcp, MIT.

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