The joint automated repository for various integrated simulations (JARVIS) infrastructure at
the National Institute of Standards and Technology is a large-scale collection of curated …

The accurate mapping of potential energy surfaces (PESs) is crucial to our understanding of
the numerous physical and chemical processes mediated by atomic rearrangements, such …

In this study, we employ graph neural networks (GNNs) to accelerate the discovery of novel
2D magnetic materials which have transformative potential in spintronic applications. Using …

The field of two-dimensional (2D) materials has grown dramatically in the last two decades.
2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean …

Delafossites, typically denoted by the formula ABO2, are a class of layered materials that
exhibit a wide range of electronic and optical properties. Recently, the idea of modifying …

Since the theoretical and experimental demonstration of the quasibonding (QB) interactions
between van der Waals (vdW) layers of two-dimensional (2D) materials, diverse effects and …

Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we
examined the structural stability and interlayer binding properties of PtSe $ _2 $, a …