61 datasets found

All primary and processed data of the DFT calculation for the journal article. Each calculation (input and output files) is contained in one directory. Gaussian, 16 Revision B.01

All primary data files and processed data of the journal article from Kästner group. The input and output of each DFT calculation in one directory.

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...

All primary data files and processed data of the journal article from Kästner group. Turbomole input and output files for all calculations used in the paper, one directory per...

All primary data files and processed data of the journal article from Kästner group (DFT calculations).

All primary data files and processed data of the journal article. DFT calculations to the fragmentation of glucose cations to explain the peaks in the APT mass spectrum. Glucose...

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...

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:...

Data for the publication Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in...

Data for the publication "Performance of two complementary machine-learned potentials in modelling chemically complex systems", npj. Comp. Mat. This data set contains the...

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 the publication " Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al", Acta Materialia, 255, doi:...

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,...

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...

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...

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...

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;...

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...

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,...

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