How to get energy_above_hull_per_atom for every crystal

[plankXie]

When I use mattersim to get metrics.json, I only get "avg_energy_above_hull_per_atom". If I want to get energy_above_hull_per_atom for every crystal. How can I do that?

[danielzuegner]

Hi @plankXie,

In #239 we've added a --save_detailed_as parameter to mattergen-evaluate that exports per-structure metrics (including energy_above_hull_per_atom) to a JSON file. You can use it like this:

mattergen-evaluate \
  --structures_path=$RESULTS_PATH/cif_files \
  --relax=True \
  --save_as="$RESULTS_PATH/metrics.json" \
  --save_detailed_as="$RESULTS_PATH/detailed_metrics.json"

The detailed file will contain per-crystal values for energy_above_hull, self_consistent_energy_above_hull, and other per-structure metrics.

If you're working programmatically, you can also access this directly via the Python API:

evaluator = MetricsEvaluator.from_structures_and_energies(...)
df = evaluator.as_dataframe(metrics=evaluator.available_metrics)
# df contains per-structure energy_above_hull values

Closing this, feel free to re-open if your issue has not been resolved.