qai222 / ehull Goto Github PK

This notebook shows some values of e_above_hull from Materials Project appear to be different from the ones computed using get_decomp_and_e_above_hull. The latter should be preferred.

You would need pymatgen to run the notebook. The code only looked at one chemical system, but it can be extended to others.

• The formation energy retrieved using MPRester for mp-778012 is -13.5686 eV/atom which seems abnormal.
• As of 2022-11-16T17:19:59+00:00 the formation energy shown in Materials Explorer is -1.889 eV/atom.
• The same page captured on 20220527 (from wayback machine) shows the formation energy is -13.5686 eV/atom.