New FastCSP release: update to docs/example/configs/correctors

[gvahe]

No description provided.

[lbluque]

Thanks @gvahe. Just minor comments/questions

[lbluque]

is the corrected energy ever used in filter? It looks like it will be used when removing problematic structures here (using "validity.conformer_corrections.applied") here:

fairchem/src/fairchem/applications/fastcsp/core/workflow/filter.py

Lines 271 to 274 in 784e86b

	validity_cols = [
	col for col in structures_df.columns if col.startswith("validity.")
	]
	all_valid = structures_df[validity_cols].all(axis=1)

But is "energy_corrected_per_molecule" every used for ranking, filtering or free energy? Looks like only "energy_relaxed_per_molecule" is used.

[gvahe]

Good point. It was not but one can make it to ;) If smth is wrong with the energy correction validity calculations, we don't want to use it downstream anyway. We accounted exactly 0 such cases. As long as Z_check passes, correction is correctly computed.

[lbluque]

🚢