3 datasets found

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)...

Simulation trajectories for gas clathrate hydrate equilibration, dissociation, and formation nanoconfined within a porous activated carbon host. The simulations were performed...