HKU DataHub + figshare + Loughborough Research Repository2026 · Astronomical catalogue
FP-DeErr DFT-NEB reference: 154 Li- and Na-ion migration pathways<pre>Density-functional-theory nudged-elastic-band (DFT-NEB) reference calculations for 154 Li- and Na-ion migration pathways, used as the ion-migration benchmark in FP-DeErr. The pathways span 106 structurally distinct materials and a range of chemistries including oxides (32.1%), sulfides (20.8%), halides and multi-anion compounds.<br><br>Each pathway carries seven finalized DFT-NEB images (1,07
HKU DataHub + figshare + Loughborough Research Repository2026 · Astronomical catalogue
FP-DeErr convex-hull and elemental-ordering benchmark subsets: ternary chalcogenide phase-change materials<p dir="ltr">The filtered benchmark subsets of DFT-relaxed ternary chalcogenide phase-change-material structures used for the convex-hull and elemental-ordering evaluations in FP-DeErr.</p><p dir="ltr"><br></p><p dir="ltr">Two subsets are provided in a single file. The convex-hull subset retains only the lowest-energy ordering of each phase and composition, giving 597 unique structures across 22 b
figshare + Loughborough Research Repository2026 · Astronomical catalogue
Data of the coherent phonon research<p dir="ltr">The original data shown in the figure of the article.</p>
figshare2026 · Astronomical catalogue
Machine learning potential for calcium silicate hydrates with broad compositional and structural diversity<p dir="ltr"><a href="" target="_blank">Calcium silicate hydrate (</a>C–S–H), the primary hydration product of cement, governs the strength and durability of concrete but remains difficult to model due to its chemical heterogeneity and disordered nanostructure. <a href="" target="_blank">Machine learning potentials (MLPs) offer a route to extend quantum accuracy to large-scale simulations, yet pro
figshare2026 · Astronomical catalogue
Spin-Triplet Half Excitonic Insulators in Monolayer CoCl<sub>2</sub><p dir="ltr">We report the theoretical discovery of a spin‑triplet half excitonic insulator in monolayer CoCl₂—a new quantum state that integrates spin‑triplet and half excitonic properties within a single phase. Here, we predict: 1) A half-EI exclusively in the spin‑down channel, with a negative exciton excitation energy—a direct signature of spontaneous condensation; 2) A genuine spin-triplet ha