J. George
J. George
This one: https://www.nature.com/articles/s41597-023-02477-5
Will close this as we cannot directly enforce the occupancy in Lobster
@gpetretto I am also not entirely sure how to solve in the best way. Can we accept both "MLFF.MACE" and "MACE"?
@MoseyQAQ Thanks for your contribution. As you might have seen, we want to deprecate the concrete implementations of the force fields in the future and just provide a general interface....
@utf Opinions? @MoseyQAQ Yes, sure, it does. However, we decided to change this in the future. You can even see this from the code that you implemented.
Thank you very much for reporting the issue. We will try to track it down. @gpetretto any ideas?
Or @esoteric-ephemera maybe? It could also be a stress problem again.
I have another question: - does this also happen with the default model in a similar way?
It affects the Materials Project website as well.
Before @kaueltzen starts to correct it, we would like to ask for feedback on this as this will be a breaking change with potentially major effects. The symbol is clearly...