Hello, I have been working on trying to replicate the substrate film matching process implemented on MP as given by Ding et al.. Following previous forum guidelines and implementation in calculating the elastic properties as implemented in atomate2, I have been able to succesfully reproduce the results exhibited on MP. After having done this though, I did seem to notice a discrepancy in the elastic energy reported under Suggested Substrates and that reported in the original paper.
Mainly, one can see that the magnitude of elastic energy for substrates the paper suggest for VO2 is in the range of 5 meV/atom, while these same substrates are on the order of <0.1 meV on MP. If possible, I was wondering if anyone would be able to elaborate the units on these elastic energy calculations given on MP, which I have been unable to determine from atomate2 workflows thus far, and the large discrepancy in magnitude between MP and that given by Ding et al… Thanks!