Other datasets with the same sample ID (2025_JunoNam_RafaelGomezBombarelli_Nat.Mach.Intell._s42256-025-01125-4).
| Type | Group | Date | Project | Link | |
| MLIP | Rafael Gomez-Bombarelli | 2026-08-14 15:15 | Flow matching for accelerated simulation of atomic transport in crystalline materials | same sample |
| Material | Family | Role(s) | Ion |
|
4,186 lithium solid-electrolyte candidate structures
· LiFlow benchmark dataset
25-ps MD trajectories at four temperatures
Not applicable (computational)
|
Li solid-electrolyte candidate set
Other · as named
|
Electrolyte | Li |
|
Li6PS5Br
· Argyrodite
Not applicable (computational)
|
Argyrodite
Inorganic SE
|
Electrolyte | Li |
|
Li3PS4
· Thiophosphate glass-ceramic
Not applicable (computational)
|
Sulfide glass / glass-ceramic
Inorganic SE
|
Electrolyte | Li |
Declared for sample 2025_JunoNam_RafaelGomezBombarelli_Nat.Mach.Intell._s42256-025-01125-4 — shared by every dataset on this sample.
| Ensemble | NVT |
| Software | MACE-MP-0 small model (mace-torch) via atomic simulation environment (ASE); VASP (Γ-point, 48 cores) for AIMD reference data |
| Visibility | public |
| Force Field | MACE-MP-0 universal MLIP |
| Time Step Fs | 0.0 |
| Temperature K | 600.0 |
| Publication Doi | 10.1038/s42256-025-01125-4 |
| Institution Code | ESRA |
| Total Simulation Time Ns | 25.0 |
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