66 datasets found

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...

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...

This dataset contains all data generated during the study titled "Fischer-Tropsch Catalysis of Fe13 Nanoclusters on SiO2 Surfaces in Outer Space: A Quantum Mechanical Study." It...