Hi @Abhijith_S , thanks for posting. I am not sure exactly what may be happening, but if I understand correctly, you are comparing the output of a DFT calculation you ran with what we show in the database, and you are getting a somewhat different energy, right?
Here are a couple of things to consider:
- Most of our energy calculations in MP are now derived from static calculations rather than structure optimizations, i.e. we use
MPStaticSetrather thanMPRelaxSetfor final energies. The settings are similar but there are some slight differences, so you might want to examine those - The corrections possibly applied by custodian can be seen in this file (look at the
correctmethod). In principle, most changes made here should not affect the final energy, but there are sometimes unpredictable interactions between parameters. - As you point out, atomic endpoints do not receive any energy corrections, so you should not need to use
MaterialsProjectCompatibilityorMaterialsProject2020Compatibility - Note that with the recent database release, we switched to the 2020 compatibility scheme by default. Again, this will not affect pure elements, but could affect the energies you see for other compounds. (see release notes)
I hope this helps. Please let us know if you aren’t able to make progress figuring this out.