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Data for: Electronic Moment Tensor Potentials include both electronic and vib...
Data for "Srinivasan, P., Demuriya, D., Grabowski, B. et al. Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom. npj Comput Mater 10,... -
Publication data for: "Experimental and Theoretical Study on the Role of Mono...
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... -
Data for: Magnetospectroscopic Studies of a Series of Fe(II) Scorpionate Comp...
Experimental data and software corresponding to the publication: "Magnetospectroscopic Studies of a Series of Fe(II) Scorpionate Complexes: Assessing the Relationship between... -
Data for: Machine learning potentials for hydrogen absorption in TiCr2 Laves ...
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...
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)... -
Replication data for Detection and Characterization of Hydride Ligands in Cop...
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...
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 ...
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...
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...
Data for reproducibility of the numerical simulations of the research paper: Grassmann Extrapolation for Accelerating Geometry Optimization More information can be found in the... -
Additional Material: Viscosities of Inhomogeneous Systems from Generalized En...
This data set contains data of three categories: 1) LAMMPS input files (.lammps), postprocessing python script (.py) and density and velocity profiles (.dat) from NEMD. 2) DFT... -
Supporting Information: Notebooks, Solute Configurations and Solvation Free E...
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 for: Solvent Effects on Structure and Screening in Confined ...
This is the repository holding the data and python scripts we used for creating the corresponding figures in the publication. Tabular files include the ion and solvent (for... -
Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine F...
In this dataset, all simulation data are listed. That includes all geometry optimized structures as xyz-files and all input-files for the calculations as chm-files. The files... -
Replication data of Kästner group for: "How Solid Surfaces Control Stability ...
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...
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...
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...
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...
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...
Data for the publication Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in...