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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... -
Exploring the design space of machine-learning models for quantum chemistry w...
Traditional atomistic machine learning (ML) models serve as surrogates for quantum mechanical (QM) properties, predicting quantities such as dipole moments and polarizabilities,... -
Bayesian hierarchical models for quantitative estimates for performance metri...
The increasing use of high-throughput computational chemistry demands rigorous methods for evaluating algorithm performance. We present a Bayesian hierarchical modeling paradigm... -
Charged adsorbates on metallic surfaces from periodic to open boundary condit...
Understanding the thermodynamics of adsorbates on surfaces is central to many (electro)catalysis applications. In first-principles calculations, additional challenges arise when... -
Efficient implementation of gaussian process regression accelerated saddle po...
The task of locating first order saddle points on high-dimensional surfaces describing the variation of energy as a function of atomic coordinates is an essential step for... -
Local magnetoelectric effects as predictors of surface magnetic order
We use symmetry analysis and density functional theory to show that changes in magnetic order at a surface with respect to magnetic order in the bulk can be generically... -
Impact of anharmonicity on the carrier mobility of the Pb-free CsSnBr₃ perovs...
Charge carrier mobilities are critical parameters in halide perovskite solar cells, governing their average carrier velocity under an applied electric field and overall... -
Data and analyses for first proton-coupled electron transfer of water oxidati...
This entry provides original trajectories of on-the-fly probability enhanced sampling (OPES) and of molecular dynamics simulations and images of nudged-elastic band (NEB)... -
Exploring the magnetic landscape of easily-exfoliable two-dimensional materials
Magnetic materials often exhibit complex energy landscapes with multiple local minima, each corresponding to a self-consistent electronic structure solution. Finding the global... -
Zero-point renormalization of the bandgap, mass enhancement, and spectral fun...
Verification and validation of methods and first-principles software are at the core of computational solid-state physics but are too rarely addressed. We compare four... -
Data and analyses for first proton-coupled electron transfer of water oxidati...
This entry provides original trajectories of on-the-fly probability enhanced sampling (OPES) and of molecular dynamics simulations and images of nudged-elastic band (NEB)... -
Ion sieving in 2D membranes from first principles
A first-principles approach for calculating ion separation in solution through 2D membranes is proposed. Ionic energy profiles across the membrane are obtained first, where... -
Dataset for vibrational recognition of local structures in hydrogen boride sh...
We present a comprehensive vibrational analysis of hydrogen boride sheet through first-principles calculations, focusing on a variety of local structural configurations... -
Tight-binding calculation files of modulated Dirac bands and integer hopping ...
The dataset uploaded here records atomic positions, lattices vectors and Python scripts for tight-binding calculations related to the paper entitled "Modulated Dirac bands and... -
Computational optimization of a drafter for spunbonding polymeric filaments
This study presents a computational model to enhance the spunbonding drafter's performance. The existing design exhibits a significant risk of fiber breakage. To address this... -
Exploring strong electronic correlations in the breathing kagome metal Fe₃Sn
Kagome metals have emerged as pivotal materials in condensed matter physics due to their unique geometric arrangement and intriguing electronic properties. Understanding the... -
A flexible, perfluorinated analogue of aluminum fumarate metal-organic framework
We report the synthesis of Al-TFS, a novel aluminum metal-organic framework (MOF) based on tetrafluorosuccinic acid (H₂TFS), of formula Al(OH)(TFS)·1.5H₂O, introducing a new... -
Ferrimagnetism induced by thermal vibrations in oxygen-deficient manganite he...
Super-exchange most often leads to antiferromagnetism in transition-metal perovskite oxides, yet ferromagnetism or ferrimagnetism would be preferred for many applications, for... -
Understanding the lower critical solution temperature of amphiphilic syntheti...
The thermoresponsiveness of polymer-based soft materials opens perspectives in many applicative fields. This property in hydrated systems has the simple origin of a reversible... -
Simulation of the crystallization process of Ge₂Sb₂Te₅ nanoconfined in superl...
Phase change materials are the most promising candidates for the realization of artificial synapsis for neuromorphic computing. Different resistance levels corresponding to...
