相关论文: Symmetry-based computational search for novel bina…

The dominant paradigm in computational materials discovery relies on heavily parameterized deep architectures, including message-passing graph networks and equivariant models, that require millions of DFT-labeled training structures and…

Periodic tilings play a role in the decorative arts, in construction and in crystal structures. Combinatorial tiling theory allows the systematic generation, visualization and exploration of such tilings of the plane, sphere and hyperbolic…

Hierarchically designed mechanical metamaterials involve nested levels of structural organization, mimicking natural structures (such as bones, wood, and bird feathers) to create advanced functional materials. Compositional hierarchy, a…

Generative design marks a significant data-driven advancement in the exploration of novel inorganic materials, which entails learning the symmetry equivalent to the crystal structure prediction (CSP) task and subsequent learning of their…

We adapt the topological quantum chemistry formalism to layer groups, and apply it to study the band topology of 8,872 entries from the computational two-dimensional (2D) materials databases C2DB and MC2D. In our analysis, we find 4,073…

Finding new materials with previously unknown atomic structure or materials with optimal set of properties for a specific application greatly benefits from computational modeling. Recently, such screening has been dramatically accelerated…

Crystal structure prediction has traditionally relied on prototype-based seeding, approaches that often bias sampling toward known low-energy basins and overlook metastable polymorphs with unconventional symmetries. Here, we introduce…

We examine emergent properties of 2D supramolecular networks, using enumeration of configurations formed by interacting dominoes on square lattices as a simple model system. Possible ground states are identified using a convex hull…

The C2DB is a highly curated open database organizing a wealth of computed properties for more than 4000 atomically thin two-dimensional (2D) materials. Here we report on new materials and properties that were added to the database since…

Expanding the library of known inorganic materials with functional electronic or magnetic behavior is a longstanding goal in condensed matter physics and materials science. Recently, the transition metal chalchogenides including selenium…

Common two-dimensional (2D) materials have a layered 3D structure with covalently bonded, atomically thin layers held together by weak van der Waals forces. However, in a recent transmission electron microscopy experiment, atomically thin…

Exfoliation and cleavage create two-dimensional (2D) materials and surfaces with physical and chemical properties distinct from their bulk parents. The rising class of non-van der Waals (non-vdW) 2D materials derived from non-layered…

Additive manufacturing has become one of the forefront technologies in fabrication, enabling new products impossible to manufacture before. Although many materials exist for additive manufacturing, they typically suffer from performance…

A quantitative geometric predictor for the dimensionality of magnetic interactions is presented. This predictor is based on networks of superexchange interactions and can be quickly calculated for crystalline compounds of arbitrary…

The high-throughput screening of periodic inorganic solids using machine learning methods requires atomic positions to encode structural and compositional details into appropriate material descriptors. These atomic positions are not…

Modeling potential alloys requires the exploration of all possible configurations of atoms. Additionally, modeling the thermal properties of materials requires knowledge of the possible ways of displacing the atoms. One solution to finding…

This paper studies visual search using structured queries. The structure is in the form of a 2D composition that encodes the position and the category of the objects. The transformation of the position and the category of the objects leads…

Many-body physics of electron-electron correlations plays a central role in condensed mater physics, it governs a wide range of phenomena, stretching from superconductivity to magnetism, and is behind numerous technological applications. To…

This work demonstrates that the convex hull of formation energies for solid compounds involving elements from hydrogen to uranium admits a remarkably simple description over the 92-dimensional space of chemical compositions, despite the…

Imagine that there is a gapless plane tessellated by irregular, convex pentagons with their side lengths at the sub-nanoscale, and tiny balls are placed at the vertices of each pentagon. If there are no interactions among these balls, one…