AFM configurations

Hi all,

I wonder that MP systematically tested all starting AFM configurations for a given structure or simply made a guess and then performed relaxation.

Thank you so much,

Hi @anhhv,

My apologies for the delay in responding! The answer to your question is: historically no, but recently yes. See our publication at (DOI: 10.1038/s41524-019-0199-7) for the method we use. We are now systematically exploring magnetic orderings, starting with transition metal oxides.

The first 3 to 4 thousand of these materials will be in our next (imminent) database release, but a lot more will come in the following year. See also our new pre-print here for details on what we’re doing with some of this new data.

Happy to answer any questions.



Hi @mkhorton,

Thank you for your reply. I found that paper out. It’s very nice and helpful.


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