Hello OCP team, thank you for your amazing dataset!
Does the data for the IS2RE task contain only the relaxed energies?
If so, I was thinking it’s not that useful because what really matters is relaxed energy minus the energy of the separate catalyst + adsorbate. The final relaxed energy isn’t that meaningful when comparing to other structures, right?
Correct, absolute DFT energies are not meaningful on their own. The data for both the IS2RE and S2EF task, however, have been appropriately referenced in a consistent manner to what you described. The following (taken from our paper) describes the exact procedure:
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Found this thread and have a quick follow-up question - for the adsorption energy calculation (y_relaxed), were the 0K extrapolated energies (‘energy without entropy’) from VASP used for the ads + cat and cat systems or the force consistent energies (‘free_energy’). Thanks!
We use the extrapolated energies E(\sigma → 0). As far as the smearing scheme is concerned we use the default, ISMEAR=1 (Fermi smearing) which should still maintain force consistent energies. ISMEAR=0 is the problematic scenario (not used here) where force consistent energies only come from the free energy.