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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... -
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;... -
Experimental data and optimised coordinates to the publication Geometrical Be... Dataset
Experimental and DFT optimised coordinates were deposited.
