Unable to reproduce AFM magnetic structure #116
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chtchelkatchev
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Current version of CHGNet always predict the absolute value of MAGMOMs. So there is no way to distinguish AFM from FM. |
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Thank you for quick answer!
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Can not predict AFM magnetic ordering of typical AFMs from Materials Project, like Fe-O mp-1274279, Ni-O, etc... It seems that ChgNet predicts only FM ordering. I have used chgnet.predict_structure and StructOptimizer. Also tried finetuning over my VASP datebase over AFM structures... It did not help.
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