1,460 datasets found

<p>This entry provides the training and test datasets, final datasets, trained models, and simulation results associated with four machine learning interatomic potentials...

<p>Deorbitalization of a conventional meta-generalized-gradient exchange-correlation approximation replaces its dependence upon the Kohn-Sham kinetic energy density with a...

<p dir="auto">Advanced fission and fusion technologies require materials that withstand extreme conditions, relying on irradiation-tolerant structures to suppress defect...

<p>This repository accompanies the manuscript <em>“ChemFit: A framework for automated high-dimensional model parameter optimization”</em> and...

<p>The precise atomic-scale structure around Eu²⁺activators in the...

<p>AMaRaNTA stands for <strong>A</strong>utomating <strong>M</strong>agnetic pa<strong>RA</strong>meters...

<p>The localized states in the band gap of amorphous phase change alloys like Ge2Sb2Te5 control the electrical conduction via the Poole-Frenkel mechanism. Understanding...

<p>This electrochemical, X-ray diffraction, and operando X-ray abosorption spectroscopy data characterize and <span>decouple the effects of bulk vs. electrolyte Fe...

<p>Correlated electron molecular orbital (CEMO) materials host emergent electronic states built from molecular orbitals localized over clusters of transition metal ions...

<p>The dataset provides records of creep properties for structural materials used in nuclear applications, focusing on the influence of specimen dimensions on...

<p><span lang="EN-US">Solvent reverse osmosis is a pressure-driven</span><span lang="EN-US">, liquid-phase</span><span lang="EN-US"> process...

<p><span lang="EN-US">Solvent reverse osmosis is a pressure-driven</span><span lang="EN-US">, liquid-phase</span><span lang="EN-US"> process...

<p> </p> <div>The FAIR principles have transformed how computational materials data and workflows are shared, yet existing repositories can only serve...

<p>Angle-resolved photoemission spectroscopy is a powerful experimental technique for studying anisotropic many-body interactions through the electron spectral function....

<p>Parameter-free calculations of lattice dynamics from first principles have achieved significant progress in the past decades, with a wealth of applications in...

<p>Materials underpin modern technologies, from energy harvesting, storage, and conversion to information and communication technologies. Their functionality is often...

<p>Cs₂KInI₆ is a promising lead-free halide double perovskite with a calculated direct band gap of 1.94 eV, ideal for solar...

<p>We develop an extensive dataset of Allen-Cahn simulations of crystal growth in 2D, including kinetic anisotropy to produce hexagonally faceted profiles, and a variable...

<p dir="auto">This dataset contains the minimal set of AiiDA calculations supporting the results presented in the paper <em>"Multiband Anisotropic Superconductivity...

<p>We present a density-functional theory study of the effects of oxygen vacancies on the structural and electronic properties of vanadium dioxide...