Fit any kind of atomic tensor with deepMD #2323
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Dear all, I would like to use DeepMD to fit shielding and efg tensors to predict NMR and NQR parameters. |
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Answered by
wanghan-iapcm
Feb 16, 2023
Replies: 1 comment
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Yes please refer to the work https://doi.org/10.1039/D0CP01893G and the doc https://docs.deepmodeling.com/projects/deepmd/en/master/model/train-fitting-tensor.html#fit-tensor-like-dipole-and-polarizability |
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Answer selected by
Fr2eZ
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Yes please refer to the work https://doi.org/10.1039/D0CP01893G and the doc https://docs.deepmodeling.com/projects/deepmd/en/master/model/train-fitting-tensor.html#fit-tensor-like-dipole-and-polarizability