1,365 datasets found

<p><span lang="EN-US">The overall development of the machine learning force field (MLFF) has advanced rapidly, with a wide range of models emerging in recent years....

<p>Nanostructured hybrid films composed of tungsten oxide (WO_<em>x</em>) nanoclusters and vertically aligned carbon nanotubes (CNTs)...

<p>This dataset accompanies the study "Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds" and provides input and...

<p>In the last few years several ``universal'' interatomic potentials have appeared, using machine-learning approaches to predict energy and forces of atomic...

<p><span lang="EN-US">Achieving</span><em><span lang="EN-US"> n</span></em><span lang="EN-US">- and...

<p>We present a high-throughput computational screening for fast lithium-ion conductors to identify promising materials for application in all solid-state electrolytes....

The conversion of semimetallic suspended graphene (Gr) to a large-gap semiconducting phase is realized by controlled adsorption of atomic hydrogen (deuterium) on free-standing...

<p>This study employed density functional theory in combination with the Materials Project database to systematically screen the unexplored phase space of...

<p>The choice of structural resolution is a fundamental aspect of protein modelling, determining the balance between descriptive power and interpretability. Although...

<p>In this work we provide the results for ionization potential (IP) and electron affinity (EA) of all the 100 molecules of the set, as computed at the G0W0 level within...

<p>Physics-inspired machine learning (ML) models can be categorized into two classes: those relying solely on three-dimensional structure and those incorporating...

<p>Kohn anomalies are kinks or dips in phonon dispersions which are pronounced in low-dimensional materials. We investigate the effects of non-adiabatic phonon self-energy...

<p>The total energy is a fundamental characteristic of solids, molecules, and nanostructures. In most first-principles calculations of the total energy, the nuclear...

<p>This dataset contains a list of <a...

<p>Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet,...

<p>The past few years have seen the development of ``universal'' machine-learning interatomic potentials (uMLIPs) capable of approximating the ground-state potential...

<p>This record contains the complete optimization trajectories, potential model, and analysis data for the Nudged Elastic Band (NEB) calculation of the ethylene + N$_2$O...

Covalent organic frameworks (COFs) are materials of growing interest for electronic applications due to their tunable structures, chemical stability, and layered architectures...

<p>The Shastry-Sutherland compound SrCu₂(BO₃)₂ (SCBO) is a paradigmatic low-dimensional quantum spin...

<p><span>Cobalt-based oxides have been investigated as potential alternatives to Ir/Ru-based oxides for catalyzing the oxygen evolution reaction (OER) in acidic...