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This paper introduces the HEX (High-pressure Elemental Xstals) database, a complete database of the ground-state crystal structures of the first 57 elements of the periodic table, from H to La, at 0, 100, 200 and 300 GPa. HEX aims to…

We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to…

Recent advances in materials discovery have been driven by structure-based models, particularly those using crystal graphs. While effective for computational datasets, these models are impractical for real-world applications where atomic…

A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.

Crystal structure determines properties of materials. With the crystal structure of a chemical substance, many physical and chemical properties can be predicted by first-principles calculations or machine learning models. Since it is…

We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces. These bounds are based on an…

We present a code-independent compact representation of one-electron wavefunctions and other volumetric data (electron density, electrostatic potential, etc.) produced by electronic-structure calculations. The compactness of the…

We start from the polynomic interatomic potentials introduced by Wojde{\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's…

Vacancy ordered halide double perovskites (VODP) have been widely explored throughout the past few years as promising lead-free alternatives for optoelectronic applications. Yet, the atomic-scale mechanisms that underlie their optical…

X-ray crystallography (XC) is an experimental technique used to determine three-dimensional crystalline structures. The acquired data in XC, called diffraction patterns, is the Fourier magnitudes of the unknown crystalline structure. To…

Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this…

Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…

X-ray absorption and its dependence on the polarization of light is a powerful tool to investigate the orbital and spin moments of magnetic materials and their orientation relative to crystalline axes. Here, we present a program for the…

We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is constructed automatically from so-called local orbitals which…

Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…

An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…

Accurate band offsets are essential for predictive continuum modeling of nanostructures such as quantum wells and quantum dots formed in strained Si/Si1-xGex and Ge/Si1-xGex heterostructures. Experimental offset data for these systems…

The ideal strength is crucial for predicting material behavior under extreme conditions, which can provide insights into material limits, guide design and engineer for enhanced performance and durability. In this work, we present a method…

In considering the nature of the basic mathematical structures appropriate for describing the fundamental elements of particle physics a significant role for the octonions, as an extension from the complex numbers and uniquely the largest…

The development of high-performance materials for microelectronics, energy storage, and extreme environments depends on our ability to describe and direct property-defining microstructural order. Our present understanding is typically…