Related papers: Database Construction for Two-Dimensional Material…
We develop a computational database, web-apps, and machine-learning (ML) models to accelerate the design and discovery of two-dimensional (2D)-heterostructures. Using density functional theory (DFT) based lattice-parameters and electronic…
A fundamental issue in multiscale materials modeling and design is the consideration of traction-separation behavior at the interface. By enriching the deep material network (DMN) with cohesive layers, the paper presents a novel data-driven…
Manual modeling of material parameters and 3D geometry is a time consuming yet essential task in the gaming and film industries. While recent advances in 3D reconstruction have enabled accurate approximations of scene geometry and…
Interfaces between materials play a crucial role in the performance of most devices. However, predicting the structure of a material interface is computationally demanding due to the vast configuration space, which requires evaluating an…
High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
We present a new version of the Ogre open source Python package with the capability to perform structure prediction of epitaxial inorganic interfaces by lattice and surface matching. In the lattice matching step a scan over combinations of…
We consider two (2D) and three (3D) dimensional granular systems exposed to compression, and ask what is the influence of the number of physical dimensions on the properties of the interaction networks that spontaneously form as these…
Structure-based drug design (SBDD) leverages the three-dimensional geometry of proteins to identify potential drug candidates. Traditional approaches, rooted in physicochemical modeling and domain expertise, are often resource-intensive.…
The adhesion of two-dimensional (2D) materials to other surfaces is so far believed to be a solid-solid mechanical contact. Here, we conduct both atomistic simulations and theoretical modeling to show that there exists a reversible…
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…
Two-dimensional (2D) materials that can host qubits with long spin coherence time (T2) have the distinct advantage of integrating easily with existing microelectronic and photonic platforms, making them attractive for designing novel…
Efficient algorithms to generate candidate crystal structures with good stability properties can play a key role in data-driven materials discovery. Here we show that a crystal diffusion variational autoencoder (CDVAE) is capable of…
A plethora of two-dimensional (2D) materials entered the physics and engineering scene in the last two decades. Their robust, membrane-like sheet permit -- mostly require -- deposition, giving rise to solid-solid dry interfaces whose bodily…
Two-dimensional (2D) materials naturally form moir\'{e} patterns with other crystalline layers, such as other 2D material or the surface of a substrate. These patterns add a nanoscale characteristic length in the form of a superlattice: the…
Topographical and diffuse interface reconfigurations occur with a change in the solidification rate. In this article we pursue the hypothesis that the interface configuration during solidification is determined by the rate of entropy…
The rapid development of two-dimensional (2D) materials has reshaped modern nanoscience, offering properties that differ fundamentally from their bulk counterparts. As experimental discovery accelerates, the need for reliable computational…
In materials science, microstructures and their associated extrinsic properties are critical for engineering advanced structural and functional materials, yet their robust reconstruction and generation remain significant challenges. In this…
In this work we consider bubbles that can form spontaneously when a two-dimensional (2D) crystal is transferred to a substrate with gases or liquids trapped at the crystal-substrate interface. The underlying mechanics may be described by a…
We propose a novel approach for predicting protein-peptide interactions using a bi-modal transformer architecture that learns an inter-facial joint distribution of residual contacts. The current data sets for crystallized protein-peptide…