Category: Molecular dynamics

Data obtained by molecular dynamics simulations on the dispersion relation of the Rayleigh–Taylor instability

First-principles molecular dynamics simulation data for Ba-Li oxyhydride by VASP and additional fortran and python programs for output trajectory files.

Training data for neural network potential of amorphous GeO2, as well as resulting molecular dynamics data and structure characterization

Molecular dynamics trajectory for proton diffusion in heavily Sc-doped BaSnO3, the force field used for the simulation, and training data for the machine-learning force field.

The data of meshless membrane simulations for spatiotemporal patterns of membranes induced by molecular binding/unbinding to both membrane surfaces