61 datasets found

Data for the Publication Impact of N on the Stacking Fault Energy and Phase Stability of FCC CrMnFeCoNi: An Ab Initio Study The dataset contains the DFT data (VASP OUTCARs)...

Data for the publication, Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, Phys. Rev. B 108,...

Data for the publication " Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al", Acta Materialia, 255, doi:...

Data for the publication "Performance of two complementary machine-learned potentials in modelling chemically complex systems", npj. Comp. Mat. This data set contains the...

Data for the publication High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials, npj Comput. Mater., DOI:...

This dataset includes all relevant files from all theoretical calculations at DFT level and semi-empirical GFN2-xTB level. The file "complex_solvation.tgz" includes all...

This dataset contains several optimized structures, and single point calculations, of several transition metal complexes which contain different types of covalent metal-ligand...

This dataset contains all input files and selected key output files associated with the first-principles density functional theory (DFT) calculations conducted for the...

This dataset contains all data generated during the study titled "Fischer-Tropsch Catalysis of Fe13 Nanoclusters on SiO2 Surfaces in Outer Space: A Quantum Mechanical Study." It...

Dataset of outputs produced by DFT and KMC simulation described in the associated paper. KMC data: Adsorption distribution (Ad_mov_01.pdb to Ad_mov_10.pdb) Surface...

This repository contains the Kohn-Sham density functional theory (KS-DFT) and path-integral Monte-Carlo (PIMC) data used in the journal publication "The relevance of...

Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudo-potentials, and plane...

Intermolecular interactions play an important role for the understanding of catalysis, biochemistry and pharmacy. Double-hybrid density functionals (DHDFs) combine the proper...

Accurately describing intermolecular interactions within the framework of Kohn-Sham density functional theory (KS-DFT) has resulted in numerous benchmark databases over the past...

The average energy curvature as a function of the particle number is a molecule-specific quantity, which measures the deviation of a given functional from the exact conditions...

XYZ structures and trajectories for Cytochrome C modeling at the level of Density Functional Theory.

XYZ structures and trajectories for MoS-ions and molecules modeling, as well as the molecular dynamics at the level of Density Functional Theory.

Highly accurate Density Functional Theory (GGA-PBE and hybrid-PBE0) total energies, atomization energies and dipole moments computed with four different electronic structure...

Controlling and understanding electron correlations in quantum matter is one of the most challenging tasks in materials engineering. In the past years a plethora of new puzzling...

All primary data files and processed data of the calculations contributing to the journal article. The input and output files of each case are given in one directory.