Fig. 3: Magmom and hidden-space regularization in Na2V2(PO4)3.
From: CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling
a, Magmom distribution of the 216 V ions in the unrelaxed structure (blue) and CHGNet-relaxed structure (orange). b, A two-dimensional visualization of the PCA on V-ion embedding vectors before the magmom projection layer indicates the latent-space clustering is highly correlated with magmoms and charge information. The PCA reduction is calculated for both unrelaxed and relaxed structures.
