Anion corrections for sulides

As per my understanding, the anion corrections for Sulfides was adopted from Yu et al’s work (PHYSICAL REVIEW B 92, 195118 (2015), please correct me if I’m wrong). However, the anion correction in the Materials Project (0.503 eV/S) is slightly different from the value suggested in the paper (0.477 eV/S). I’m curious if this difference comes from fitting to different (possibly larger) set of compounds or does it have to do with the fact that the paper also talked about using GGA+U calculations but only GGA was used to compute the structures here?


Hi Amish,

We recently changed to a new correction scheme, you can see details on this here: A Framework for Quantifying Uncertainty in DFT Energy Corrections | Theoretical and Computational Chemistry | ChemRxiv | Cambridge Open Engage



Thanks for the response @mkhorton , I got all the answers there!

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