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Data for: Machine learning potentials for hydrogen absorption in TiCr2 Laves ... Dataset
This dataset supports the development and validation of machine learning interatomic potentials (MLIPs) for modeling hydrogen absorption in C14 (hexagonal) and C15 (cubic)... -
Data for: Impact of N on the Stacking Fault Energy and Phase Stability of FCC... Dataset
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)... -
Additional Data: Mass Transfer Through Vapor-Liquid Interfaces From Hydrodyna... Dataset
Results from hydrodynamic density functional theory and non-equilibrium molecular dynamics simulations (created with LAMMPS) for the mass transfer through vapor-liquid... -
Replication data for Detection and Characterization of Hydride Ligands in Cop... Dataset
Transition metal complexes, particularly copper hydrides, play an important role in various catalytic processes and molecular inorganic chemistry. This study employs synchrotron... -
Replication Data for: A symmetry-preserving and transferable representation f... Dataset
This archive for reproducibility contains the datasets used to train the models, a small script to read the datasets, and the finest model. More information can be found in the... -
Replication Data for: Origin of Stereoselectivity in Ring Opening Metathesis ... Dataset
In this dataset, all simulation data are listed. That includes all geometry optimizations and preceding CREST calculations for the first monomer along the mechanism described in... -
Replication Data for: "Structural Characterization of Surface Immobilized Pla... Dataset
All primary data files of measurements and processed data of the journal article mentioned under related publications from Estes group can be found here. Data from collaborating... -
Replication Data for: Grassmann Extrapolation for Accelerating Geometry Optim... Dataset
Data for reproducibility of the numerical simulations of the research paper: Grassmann Extrapolation for Accelerating Geometry Optimization -
Supporting Information: Notebooks, Solute Configurations and Solvation Free E... Dataset
This dataset contains three types of data: 1) Jupyter notebooks (.ipynb) for the calculation of solvation free energies and for the recreation of all figures in the publication;... -
Replication data of Kästner group for: "How Solid Surfaces Control Stability ... Dataset
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and solid-state NMR calculations. The folders with the... -
Data for: Dynamically stabilized phases with full ab initio accuracy: Thermod... Dataset
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,... -
Replication Data for: Strong impact of spin fluctuations on the antiphase bou... Dataset
Data for the publication " Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al", Acta Materialia, 255, doi:... -
Replication data of Kästner group for: "Tethering chiral Rh diene complexes i... Dataset
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and files from the conformational sampling. Furthermore,... -
Data for: Performance of two complementary machine-learned potentials in mode... Dataset
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: Thermodynamic properties on the homologous temperature scale from d... Dataset
Data for the publication Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in... -
Data for: High-accuracy thermodynamic properties to the melting point from ab... Dataset
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:... -
Supplementary material for 'Influence of Layer Slipping on Adsorption of Ligh... Dataset
This dataset contains results from Grand Canonical Monte Carlo (GCMC) Simulation (data/isotherms_sim/) and experiment (data/isotherms/exp). All Data is presented in a jupyter...
