Scientific Resource Catalog
统一发现文献、数据集、软件、Benchmark 与出版物。当前只登记公开元数据、永久标识和原始链接。
Resolving and controlling the local dynamical properties of covalent organic frameworks (COFs) remains a central challenge, particularly when assembled from large, flexible building units. Here, we combine synchrotron X-ray pair distribution function (PDF) analyses with machine learning-accelerated…
Silver niobate is a conventional perovskite oxide compound, known to exhibit a rich polymorphism. Although often classified as antiferroelectric, its low-temperature structure remains unclear. Here, first-principles calculations reveal a previously overlooked and unusual rhombohedral ferroelectric…
TiO2 nanocrystals can be fabricated by carving the TiO2 bulk polycrystals using reductive H2-bearing gases, yielding single-crystal [001] nanowire arrays. However, the origin of the strongly anisotropic nanowire morphology during nanocarving remains largely unexplored. In this study, we formulate a…
Mixed-halide perovskites offer a route to enhance phase stability and modify optoelectronic properties. Here, we use large-scale molecular dynamics simulations with a reactive force field to investigate defects in CsPbBr$_\mathrm{x}$I$_\mathrm{3-x}$ perovskites, focusing on how defect mobility can…
The materials science literature encodes decades of experimental knowledge in figures, yet this visual record remains locked away and inaccessible to AI at scale. The core difficulty is structural: most scientific figures are compound, with a single caption describing multiple sub-panels simultaneo…
Reactive metallic multilayers store chemical energy that can be released rapidly through interdiffusion and intermetallic formation. Predictive control of this heat release requires distinguishing transport and phase-formation processes that occur in rapid succession. Here we combine free-standing…
Scientific discovery is not only answer generation but revision of the representational regime in which evidence, artifacts, operations, and verifiers are typed. We develop a category-theoretic account of agentic discovery for materials science. In a fixed regime b with schema category S_b, the sys…
Inverse materials design is shifting materials discovery from forward prediction toward targeted proposal of candidates that satisfy objectives under physical constraints. Here, we review advances in generative crystal structure modeling, multimodal learning, and closed-loop design pipelines for cr…
Crystallographic space-group symmetry $G_{\rm lat}$, determined by atomic species and their spatial arrangement, is one of the most important descriptors in solid-state physics, underlying the classification of electronic states, spectral degeneracies, order parameters, and phase transitions. Yet t…
Although the density functional theory plus Hubbard $U$ correction method (DFT+$U$) is broadly used to study electronic structure of strongly correlated materials, the extension of this method to electron-phonon $g$ matrices has received limited attention. Here, we implement an algorithm that integ…
K$_2$Ni$_2$(SO$_4$)$_3$ is a member of the langbeinite family, consisting of two intertwined $S=1$ trillium lattices, out of which one is strongly coupled (strong-TL) and the other is weakly coupled (weak-TL). Further inter-trillium interactions give rise to a highly-frustrated Heisenberg Hamiltoni…
We calculate the theoretical non-degenerate two photon absorption and three color injected current response tensors for bulk GaAs and Ge$_{1-x}$Sn$_x$ for a range of alloy compositions. In particular, by including a ''pump'' beam we compare two ''schemes'' that are sensitive to mid-infrared photons…
We propose encapsulating type-A antiferromagnetic semiconductors between graphene layers to realize a gate-tunable synthetic antiferromagnet with nonrelativistic spin splitting, enabling efficient spintronic transport via graphene. Ab initio calculations and tight-binding models of graphene/MnS/gra…
We report a comprehensive, multi-technique study of bismuth oxide growth on Au(111) under different conditions such as temperature and exposure to molecular oxygen. By combining synchrotron-based X-ray photoelectron spectroscopy and diffraction with low-energy electron diffraction and scanning tunn…
Machine learning potentials (MLPs) have significantly advanced global crystal structure prediction by enabling efficient and accurate property evaluations. In this study, global structure searches are performed for 11 bismuth-based binary systems, including Na-Bi, Ca-Bi, and Eu-Bi, under pressures…
Nanoporous Cu produced by chemical dealloying is a promising catalyst for electrochemical CO2 reduction owing to its tunable chemistry, morphology, and surface defect sites. However, how dealloying controls the atomic-scale structure of Cu ligaments and how these features govern catalytic behavior…
The passivation of silicon dangling bonds by hydrogen is a crucial requirement for silicon-based optoelectronic technology, especially for solar cells. Recent experiments on intense light soaking of silicon heterojunction solar cells unveiled interesting dynamical aspects of hydrogen passivation th…
The coordination of multi-scale tasks is an effective strategy for computational materials discovery, yet the repeated application of diverse algorithms and tools renders it challenging. We report MAESTRO, a large language model (LLM) agent system capable of executing the entire screening pipeline…
Early thinking in the field of high entropy oxides (HEOs) emphasized their likely abundance, with combinatorial arguments hinting at a myriad of new materials. The experimental reality has proven more challenging: the stability of HEOs cannot be straightforwardly predicted based on ionic radii, lat…
AutoMOOSE is an agentic software framework that converts a natural-language request into an executed, screened, and interpreted MOOSE phase-field simulation. Here, we deploy AutoMOOSE as a agentic software, complementing our prior work which focused on development of the agentic tool. We describe o…