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The empirical pseudopotential method (EPM) computes band structures with one diagonalization per $k$ point and no self-consistency, but its fixed atomic form factors do not transfer between crystal structures. To address this limitation, we introduce EpNet-Si, an EPM for silicon in which an equivariant network predicts...
A molecular crystal structure is jointly described by its space group symmetry, unit cell, and the molecular alignment within the asymmetric unit. Concurrently predicting all three variables is a daunting task, as it mixes discrete symmetry choices with a high-dimensional search in the continuous space. To address this...
We present an accelerated materials discovery framework that combines diffusion-based crystal structure generation with hierarchical screening to identify new rare-earth--transition-metal magnets simultaneously achieving high magnetization and thermodynamic stability. Using this workflow, we systematically explored ove...
This work introduces CrystalGRPO, a CSP-aligned post-training framework that extends existing ODE-to-SDE policy constructions to the joint coordinate--lattice state and provides two operating modes: CrystalGRPO-Q, which prioritizes single-draw recovery, and CrystalGRPO-C, which combines full-trajectory reference regula...
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