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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Pattern Recognition 127 (2022), 108611
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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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Charge-Transfer Induced Reactivity in sp Carbon Atomic Wires: Towards 0-D sp-sp2 Nanostructures
Electrochemical reduction of hydrogen-capped polyynes yields stable amorphous sp-sp2 carbon nanoparticles with tunable diameters, >60% retained sp fraction, and ambient stability exceeding six months.
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Dynamic Mechanical Response of Spinodal Architectures Across Length and Time Scales
Macroscale spinodal structures exhibit inertia-driven tenfold strength increase at high strain rates unlike microscale counterparts governed by constituent material sensitivity, with regime maps showing length-scale dependence analogous to fluids.
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Microscopic contributions to the deviation from Amontons friction law
MD simulations with ML force fields reveal non-monotonic friction-load curves in MX2/metal heterostructures arising from coexistence of longitudinal, lateral-slip, and zig-zag sliding modes.
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Quantum Limits of Electronic Transport in Nanostructured Macroscopic Conductors
Junction-level quantum interference governs magnetotransport in disordered low-dimensional networks, with positive MR tied to overlap length and negative MR to lattice-mismatched heterojunctions.
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Data-Driven Thermal and Mechanical Modeling of Defective Covalent Organic Frameworks
QCOF ML potentials tuned on COF data outperform general MACE models for defective systems and reveal higher thermal defect sensitivity in CTF-1 versus COF-LZU1 with nearly invariant low-strain mechanics.
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Predicting co-segregation in multicomponent alloys with solute-solute interactions
An extended dual-solute framework predicts co-segregation bounds in multicomponent alloys by machine-learning pairwise segregation energies that include solute-solute interactions and is validated on magnesium systems.
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Damage dose dependence of deuterium retention in high-temperature self-ion irradiated tungsten
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Influence of Heterogeneity on the Response of Architected Metamaterials
Stochastic material heterogeneity modeled with Gaussian random fields in a nonlocal framework fundamentally changes phase nucleation, localization, and macroscopic mechanical response in architected metamaterials.
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On stress-assisted boundary migration during recrystallization
Recrystallization boundary migration in high-purity Al is modulated by the anisotropy of local internal stress states, with no observed shear-coupled motion.
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From Defects to Devices: Design Guidelines for High-Performance Diamond-Based Solar Cells and Single-Dopant Diodes
First-principles modeling shows BVB defects create intermediate bands for solar cells and PV defects enable high room-temperature conductivity via impurity bands in diamond diodes without harming mobility or thermal conductivity.
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Plastic deformation of B19' martensite where -- where it matters in NiTi technology
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Oxygen-Mediated Phase Evolution in Sputtered Cu-W-O: Insights into Surface Chemistry Variability
Varying oxygen partial pressure during sputtering of Cu-W-O films produces either pure CuWO4 or CuWO4 plus Cu3WO6 mixtures, with XPS revealing Cu surface segregation and initial-state electronic structure shifts rather than final-state screening changes.