74 datasets found

This dataset supports the development and validation of machine learning interatomic potentials (MLIPs) for modeling hydrogen diffusion in C14 (hexagonal) and C15 (cubic)...

Data for reproducing DFT simulations in the manuscript "Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions". The data contain the...

<div> <div> <div> <p>Dual function materials (DFMs) enable reactive carbon capture (RCC), an intensified approach to carbon dioxide capture and...

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

In this dataset, all simulation data are listed. The reaction mechanism for a cycloisomerization using an NHC Diene Rhodium catalyst was investigated using quantum chemical...

In this dataset, all simulation data are listed. The reaction mechanism for a cycloisomerization for the metathesis polymerization for Molybdenum Imido Alkylidene NHC catalysts...

In this dataset, all simulation data are listed. That includes all geometry optimizations and, where relevant, energy and/or partial charge calculations. All structures are...

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 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 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...

Results from hydrodynamic density functional theory and non-equilibrium molecular dynamics simulations (created with LAMMPS) for the mass transfer through vapor-liquid...

Transition metal complexes, particularly copper hydrides, play an important role in various catalytic processes and molecular inorganic chemistry. This study employs synchrotron...

This data set contains jupyter notebooks for the calculation of all results. It also contains .csv files with the numerical and experimental results for pure substances and...

Data for the Publication Free-energy perturbation in the exchange-correlation space accelerated by machine learning: Application to silica polymorphs This data set contains:...

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...

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...

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...

Data for reproducibility of the numerical simulations of the research paper: Grassmann Extrapolation for Accelerating Geometry Optimization More information can be found in the...