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Machine learning on multiple topological materials datasets
A dataset of 35,608 materials with their topological properties is constructed by combining the density functional theory (DFT) results of Materiae and the Topological Materials... -
Locating guest molecules inside metal-organic framework pores with a multisca...
Molecular docking has traditionally mostly been employed in the field of protein-ligand binding. In the publication associated with this data, we extend this method, in... -
Do we really need machine learning interatomic potentials for modeling amorph...
In this study, we benchmarked various interatomic potentials and force fields in comparison to an ab initio dataset for bulk amorphous alumina. We investigated a comprehensive... -
Engineering host-guest interactions in organic framework materials for drug d...
Metal-organic frameworks (MOF) and covalent organic frameworks (COFs) are promising nanocarriers for targeted drug delivery. For their uptake and release, non-covalent... -
Automated computational workflows for muon spin spectroscopy
Muon spin rotation and relaxation spectroscopy is a powerful tool for studying magnetic materials, offering a local probe that complements scattering techniques and provides... -
Locating guest molecules inside metal-organic framework pores with a multisca...
Molecular docking has traditionally mostly been employed in the field of protein-ligand binding. In the publication associated with this data, we extend this method, in... -
Dataset of self-consistent Hubbard parameters for Ni, Mn and Fe from linear-r...
Density-functional theory with extended Hubbard functionals (DFT+U+V) provides a robust framework to accurately describe complex materials containing transition-metal or... -
Dataset of self-consistent Hubbard parameters for Ni, Mn and Fe from linear-r...
Density-functional theory with extended Hubbard functionals (DFT+U+V) provides a robust framework to accurately describe complex materials containing transition-metal or... -
DFT calculations of surface binding and interstitial hydrogen formation energ...
This dataset contains the results of density functional theory (DFT) calculations performed using Quantum ESPRESSO to study surface binding energies (SBE) and the formation... -
Synergistic effects in low-temperature CO oxidation on cerium oxide surfaces
The mechanisms underlying the reaction between carbon monoxide (CO) and activated dioxygen on metal oxide substrates to produce CO₂ remain poorly understood, particularly... -
Analysis of bootstrap and subsampling in high-dimensional regularized regress...
We investigate popular resampling methods for estimating the uncertainty of statistical models, such as subsampling, bootstrap and the jackknife, and their performance in... -
Crystal structure validation of verinurad via proton-detected ultra-fast MAS ...
The recent development of ultra-fast MAS (>100 kHz) provides new opportunities for structural characterization in solids. Here we use NMR crystallography to validate the... -
Density functional perturbation theory for one-dimensional systems: implement...
The electronic and vibrational properties and electron-phonon couplings of one-dimensional materials will be key to many prospective applications in nanotechnology.... -
Deterministic grayscale nanotopography to engineer mobilities in strained MoS...
Field-effect transistors (FETs) based on two-dimensional materials (2DMs) with atomically thin channels have emerged as a promising platform for beyond-silicon electronics.... -
Disorder-resilient transition of Helical to Conical ground states in M<sub>1/...
The discovery of chiral helical magnetism (CHM) in Cr1/3NbS2 and the stabilization of a chiral soliton lattice (CSL) has attracted considerable interest in view of their... -
Quasiparticle interference on the surface of Bi<sub>2</sub>Se<sub>3</sub> ter...
Among the family of topological superconductors derived from Bi2Se3, Cux(PbSe)5(Bi2Se3)6 is unique in its surface termination of a single quintuple layer (QL) of the topological... -
Uncovering the catalyst/electrolyte interfacial process by frequency dispersi...
Electrochemical impedance spectroscopy (EIS) is the widely used technique to monitor the electrical properties of a catalyst under electrocatalytic conditions. Although it is... -
Disorder-resilient transition of Helical to Conical ground states in M<sub>1/...
The discovery of chiral helical magnetism (CHM) in Cr1/3NbS2 and the stabilization of a chiral soliton lattice (CSL) has attracted considerable interest in view of their... -
First-principles characterization of thermal conductivity in LaPO₄-based alloys
Alloys based on lanthanum phosphate (LaPO₄) are often employed as thermal barrier coatings, due to their low thermal conductivity and structural stability over a wide... -
Spectral operator representations
Materials are often represented in machine learning applications by (chemical-)geometric descriptions of their atomic structure. In this work, we propose an alternative...
