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.
Spglib: a software library for crys- tal symmetry search
3 Pith papers cite this work. Polarity classification is still indexing.
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cond-mat.mtrl-sci 3representative citing papers
Fine-tuning ML interatomic potentials via a new LoRA-based Equitrain framework with minimal additional data improves phonon and thermal predictions over base and scratch-trained models in 53 systems.
IRSSG is a new open-source DFT-interfacing package that computes spin space group operations, compact international symbols, character tables, and irreducible corepresentation labels for magnetic bands.
citing papers explorer
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SLayerGen: a Crystal Generative Model for all Space and Layer Groups
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.
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Parameter-Efficient Fine-Tuning of Machine-Learning Interatomic Potentials for Phonon and Thermal Properties
Fine-tuning ML interatomic potentials via a new LoRA-based Equitrain framework with minimal additional data improves phonon and thermal predictions over base and scratch-trained models in 53 systems.
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IRSSG: An Open-Source Software Package for Spin Space Groups
IRSSG is a new open-source DFT-interfacing package that computes spin space group operations, compact international symbols, character tables, and irreducible corepresentation labels for magnetic bands.