Quantum Monte Carlo energy and forces of high-pressure hydrogen configurations.
We provide a set of atomic snapshots sampled on a grid of thermodynamic conditions relevant for high-pressure hydrogen. Each dot is a (pressure, temperature) condition sampled by one of classical molecular dynamics, Monte Carlo, or path-integral molecular dynamics. The color of the dot encodes the number of configurations available at this condition. Each configuration contains geometric properties: proton positions, simulation cell along with electronic property calculated using DMC: total energy and force on each proton. To download the configurations, click and drag to select the thermodynamic conditions of interest, then press the "Download selected" at the end of the page.
| Name | T [K] | P [GPa] | Det. dft | 'Conf. dft | Ens | Quantum |
|---|---|---|---|---|---|---|
| Name | T [K] | P [GPa] | Det. dft | Conf. dft | Ens | Quantum |
atomic simulation environment (ASE) UlmASE-Trajectory