相关论文: Online Search Tool for Graphical Patterns in Elect…
The last decade has seen intense research in materials with reduced dimensionality. The low dimensionality leads to interesting electronic behavior due to electronic confinement and reduced screening. The investigations have to a large…
With the increasing volume of streaming data in industrial systems, online anomaly detection has become a critical task. The diverse and rapidly evolving data patterns pose significant challenges for online anomaly detection. Many existing…
Materials informatics, data-enabled investigation, is a "fourth paradigm" in materials science research after the conventional empirical approach, theoretical science, and computational research. Materials informatics has two essential…
Recently, osmium diboride (OsB2) has attracted considerable attention as an incompressible and hard material. We investigate the structural property, elastic constants, and electronic structure of orthorhombic OsB2 by the first-principles…
Three-dimensional electron diffraction (3DED) is a powerful technique providing for crystal structure solutions of sub-micron sized crystals too small for structure determination via X-ray techniques. The entry requirement, however, of a…
Magnetic materials are crucial components of many technologies that could drive the ecological transition, including electric motors, wind turbine generators and magnetic refrigeration systems. Discovering materials with large magnetic…
The electronic structure of a material fundamentally determines its underlying physical, and by extension, its functional properties. Consequently, the ability to identify or generate materials with desired electronic properties would…
The understanding and modeling of complex physical phenomena through dynamical systems has historically driven scientific progress, as it provides the tools for predicting the behavior of different systems under diverse conditions through…
The electronic and optical properties of graphene monoxide, a new type of semiconductor materials, are first theoretically studied based on density functional theory. Electronic calculations show that the band gap is 0.952 eV which indicate…
Large-scale computational surveys are increasingly used to map the landscape of stable crystalline materials. We report a high-throughput energy screening of inorganic crystals that enumerates binary and ternary compositions up to a…
Substructure search in chemical compound databases is a fundamental task in cheminformatics with critical implications for fields such as drug discovery, materials science, and toxicology. However, the increasing size and complexity of…
The Materials Project crystal structure database has been searched for materials possessing layered motifs in their crystal structures using a topology-scaling algorithm. The algorithm identifies and measures the sizes of bonded atomic…
We show how generative machine learning can be used for the rapid computation of strongly dynamical electron diffraction directly from crystal structures, specifically in large-angle convergent-beam electron diffraction (LACBED) patterns.…
Molecular structures are always depicted as 2D printed form in scientific documents like journal papers and patents. However, these 2D depictions are not machine-readable. Due to a backlog of decades and an increasing amount of these…
Compositional disorder induces myriad captivating phenomena in perovskites. Target-driven discovery of perovskite solid solutions has been a great challenge due to the analytical complexity introduced by disorder. Here, we demonstrate that…
The large amount of powder diffraction data for which the corresponding crystal structures have not yet been identified suggests the existence of numerous undiscovered, physically relevant crystal structure prototypes. In this paper, we…
Structural identifiability is an important property of parametric ODE models. When conducting an experiment and inferring the parameter value from the time-series data, we want to know if the value is globally, locally, or non-identifiable.…
In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…
A systematic review is made for the AA-, AB- and ABC-stacked graphites. The generalized tight-binding model, accompanied with the effective-mass approximation and the Kubo formula, is developed to investigate electronic and optical…
Energy band theory is a foundational framework in condensed matter physics. In this work, we employ a deep learning method, BNAS, to find a direct correlation between electronic band structure and superconducting transition temperature. Our…