fig3

Prediction of electron localization functions from superposed atomic densities for accelerated superhydride discovery

Figure 3. ELFNet architecture. A one-channel SAD grid is transformed at its native spatial resolution. The stem uses a periodic 3 × 3 × 3 convolution to produce 32 channels. Four stages, each containing four flat residual blocks followed by a three-dimensional CBAM, form the 16-block body. A post-body periodic 5 × 5 × 5 convolution is combined with a long stem skip connection, and a 1 × 1 × 1 head with sigmoid activation produces the ELF grid. Each residual block uses GroupNorm, GELU activation, and SE. SAD: Superposed atomic density; CBAM: convolutional block attention module; ELF: electron localization function; GELU: Gaussian error linear unit; SE: squeeze-excitation.

Journal of Materials Informatics
ISSN 2770-372X (Online)
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