HSG-12M: A Large-Scale Benchmark of Spatial Multigraphs from the Energy Spectra of Non-Hermitian Crystals

This paper introduces Poly2Graph, an automated pipeline for generating HSG-12M, a pioneering 16.7-million-scale dataset of spatial multigraphs derived from non-Hermitian crystal energy spectra, which bridges condensed matter physics and geometry-aware graph learning by preserving vital geometric information often discarded in existing benchmarks.

Xianquan Yan, Hakan Akgün, Kenji Kawaguchi + 2 more2026-03-06🔬 cond-mat.mes-hall

Hierarchical Crystal Structure Prediction of Zeolitic Imidazolate Frameworks Using DFT and Machine-Learned Interatomic Potentials

This study employs a hierarchical approach combining density functional theory and custom-trained machine-learned interatomic potentials to perform high-throughput crystal structure prediction of zinc imidazolate, successfully identifying thousands of new energy minima and topologies while validating the method against experimental data and proposing promising candidates for future synthesis.

Yizhi Xu, Jordan Dorrell, Katarina Lisac + 4 more2026-03-05🔬 cond-mat.mtrl-sci

Cryogenic spin 3/2 nuclear quadrupole resonance: Spin relaxation and electric field gradient via Rabi frequency goniometry

This study demonstrates a method to determine the electric field gradient principal axes frame in single-crystal potassium chlorate via Rabi frequency goniometry and characterizes spin relaxation mechanisms at cryogenic temperatures (17–200 K) using a cryogen-free system to enhance the accessibility of NQR spectroscopy.

Ritik R. Modi, Karen L. Sauer2026-03-05🔬 cond-mat.mtrl-sci

Thermodynamic and transport properties of high-quality single crystals of the altermagnet CrSb

This paper reports the successful growth of high-quality CrSb single crystals via the self-flux method and characterizes their superior thermodynamic and transport properties, including a high residual resistivity ratio, significant positive magnetoresistance, and specific heat features indicative of weak electronic correlations and altermagnetic order, thereby establishing CrSb as a promising candidate for room-temperature magnonic and spintronic applications.

Shubhankar Paul, Atsutoshi Ikeda, Giordano Mattoni + 2 more2026-03-04🔬 cond-mat.mtrl-sci