30 datasets found

This archive contains all the necessary information to perform the numerical simulations and to generate the plots and tables included in the manuscript. In this comment, we...

Data for the master's thesis "Machine learning interatomic potentials for ordered mesoporous yttrium silicates" by Daniel Kevin Frank. This dataset contains the files mentioned...

The atomistic dataset includes DFT and MD input files, training configurations, and fitted MTPs. The continuum dataset contains the employed geometries, full-field solutions,...

MLIPs Ontology: An Ontology for Machine Learning Interatomic Potentials More information can be found in the README.md.

This dataset provides the underlying experimental and computational research data for the publication "Class-II-aldolase-mimicking polyfunctional Lewis acid/azolium-aryloxide...

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...

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. That includes all geometry optimizations and, where relevant, energy and/or partial charge calculations. All structures are...

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

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

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)...

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...

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

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;...