SLayerGen generates crystals invariant to any space or layer group via autoregressive lattice and Wyckoff sampling plus equivariant diffusion, achieving gains over bulk models on diperiodic materials after correcting a prior loss inconsistency for hexagonal groups.
2D Materials5(4), 042002 (2018) https://doi
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MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
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Reduction of finite-size effects for second-order M{\o}ller-Plesset perturbation theory with singularity subtraction
MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.