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Large-scale machine-learning-assisted exploration of the whole materials space
Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal... -
Navigating the Ti-C-O and Al-C-O ternary systems through theory-driven discovery
Computational searches for new materials are naturally turning from binary systems, to ternary and other multicomponent systems, and beyond. Here, we select the... -
Total energies of atoms from integral-equation radial solver
We present a numerical tool for solving the non-relativistic Kohn-Sham problem for spherically-symmetric atoms. It treats the Schrödinger equation as an integral equation... -
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... -
The JuDiT database of impurities embedded into a Topological Insulator
We present JuDiT (Jülich Database of impurities embedded into a Topological insulator) which collects first principles calculation of impurities embedded into the prototypical... -
Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn2SbS2I3
Enormous research efforts are currently devoted to the discovery of ‘perovskite-inspired materials’, aiming to replicate the astonishing optoelectronic performance of... -
ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling densi...
We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT... -
Zeo-1: A computational data set of zeolite structures
Fast, empirical potentials are gaining increased popularity in the computational fields of materials science, physics and chemistry. With it, there is a rising demand for... -
Coupled-Cluster Polarizabilities in the QM7b and a Showcase Database
Dipole polarizabilities, computed using linear response coupled cluster theory and density functional theory (using d-aug-cc-pVDZ basis set), for 7211 molecules from the QM7b... -
Improving the silicon interactions of GFN-xTB
This record addresses inaccuracies in the widely-used GFN-xTB model when it comes to the description of organosilicon compounds. Here, an ab initio reference data set of 10000... -
Dielectric response and excitations of hydrogenated free-standing graphene
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... -
On-surface synthesis of antiaromatic and open-shell indeno[2,1-b]fluorene pol...
This record contains the experimental and computational data needed to support the work done on on-surface synthesis of conjugated polymers consisting of indeno[2,1-b]fluorene... -
The JuHemd (Jülich-Heusler-magnetic-database) of the Monte Carlo simulated cr...
The JuHemd (Jülich-Heusler-magnetic-database) is a collection of the magnetic phase transition types and transition temperatures (Tc) for experimentally documented Heusler and... -
Revealing hidden magneto-electric multipoles using Compton scattering
Magneto-electric multipoles, which are odd under both space-inversion 𝓘 and time-reversal 𝓣 symmetries, are fundamental in understanding and characterizing magneto-electric... -
Active learning of reactive Bayesian force fields applied to heterogeneous ca...
Atomistic modeling of chemically reactive systems has so far relied on either expensive ab initio methods or bond-order force fields requiring arduous parametrization. Here, we... -
JuCLS database of core-level shifts from all-electron density functional theo...
We present the JuCLS (Jülich core-level shifts) database which collects first principles calculations of core-level binding energies and core-level shifts (also known as... -
High-performance NiOOH/FeOOH electrode for OER catalysis
The outstanding performance of NiOOH/FeOOH-based oxygen evolution reaction (OER) catalysts is rationalized in terms of a bifunctional mechanism involving two distinct active... -
Chemical stability of hydrogen boride nanosheets in water
Hydrogen boride sheet is a recently fabricated boron-based two-dimensional nanosheet. For the interest of using it in electronic and catalytic applications, it is important that... -
A dataset for beta-glycine with Wannier centers
The beta-glycine dataset is created with the purpose of validating the electron machine learning potential (eMLP) on crystalline beta glycine. It contains 25,676 configurations... -
Density functional Bogoliubov-de Gennes analysis of superconducting Nb and Nb...
Material-specific calculations based on density functional theory play a major role in understanding and designing the properties of quantum matter. In the field of topological...