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A ductility criterion for bcc high entropy alloys
A current goal driving alloy development is the identification of alloy compositions for high temperature applications but with the additional requirement of sufficient... -
Electronic structure of water from Koopmans-compliant functionals
Obtaining a precise theoretical description of the spectral properties of liquid water poses challenges for both molecular dynamics (MD) and electronic structure methods. The... -
Electronic structure of water from Koopmans-compliant functionals
Obtaining a precise theoretical description of the spectral properties of liquid water poses challenges for both molecular dynamics (MD) and electronic structure methods. The... -
E(3)-equivariant graph neural networks for data-efficient and accurate intera...
This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio... -
Band gap of atomically precise graphene nanoribbons as a function of ribbon l...
The record contains the theoretical data supporting a recent publication where we discuss the band gap of finite armchair graphene nanoribbons with a width of seven rows of... -
Atomic-level structure determination of amorphous molecular solids by NMR
Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is... -
Structure-property maps with kernel principal covariates regression
Data analyses based on linear methods constitute the simplest, most robust, and transparent approaches to the automatic processing of large amounts of data for building... -
Structure-property maps with kernel principal covariates regression
Data analyses based on linear methods constitute the simplest, most robust, and transparent approaches to the automatic processing of large amounts of data for building... -
High-throughput computation of ab initio Raman spectra for two-dimensional ma...
Raman spectra play an important role in characterizing two-dimensional materials, as they provide a direct link between the atomic structure and the spectral features. In this... -
High-throughput computation of ab initio Raman spectra for two-dimensional ma...
Raman spectra play an important role in characterizing two-dimensional materials, as they provide a direct link between the atomic structure and the spectral features. In this... -
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)... -
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)... -
One dimensional edge localized YSR states in CrCl₃ on NbSe₂
Magnet/superconductor hybrid systems have been put forward as a platform for realizing topological superconductivity. We investigated the heterostructure of ferromagnetic... -
AENET-LAMMPS and AENET-TINKER: interfaces for accurate and efficient molecula...
This data set contains atomic structures of liquid water and amorphous Li(x)Si in the XCrySDen structure format (XSF) [1]. Total energies are included as additional meta... -
The Materials Cloud 2D database (MC2D)
Two-dimensional (2D) materials are among the most promising candidates for beyond silicon electronic and optoelectronic applications. Recently, their recognized importance,... -
Incompleteness of graph neural networks for points clouds in three dimensions
Graph neural networks are a popular deep-learning architecture in applications to materials and molecules, and the most widespread implementations rely on interatomic distances... -
Predicting electronic screening for fast Koopmans spectral functional calcula...
Koopmans spectral functionals represent a powerful extension of Kohn-Sham density-functional theory (DFT), enabling accurate predictions of spectral properties with... -
Predicting electronic screening for fast Koopmans spectral functional calcula...
Koopmans spectral functionals are a powerful extension of Kohn-Sham density-functional theory (DFT) that enable the prediction of spectral properties with state-of-the-art... -
A robust framework for generating adsorption isotherms to screen materials fo...
In this paper, we present a workflow that is designed to work without manual intervention to efficiently predict, by using molecular simulations, the thermodynamic data that is... -
Towards a robust evaluation of nanoporous materials for carbon capture applic...
In this paper, we present a workflow that is designed to work without manual intervention to efficiently predict, by using molecular simulations, the thermodynamic data that is...
