Other datasets with the same sample ID (2026_GraceWei_GerbrandCeder_ACS.Energy.Lett._5c03511).
| Type | Group | Date | Project | Link | |
| MLIP | Gerbrand Ceder | 2026-08-12 19:14 | Microscopic Mechanisms of Superionic Na-ion Conductivity in Crystalline and Amorphous NaMOCl4 (M = Nb, Ta) Solid Electrolytes | same sample |
| Material | Family | Role(s) | Ion |
|
NaNbOCl4
· Sodium niobium oxychloride
Crystalline and amorphous phases compared by DFT and machine-learned MD
Not applicable (computational)
|
Halide
Inorganic SE
|
Electrolyte | Na |
|
NaTaOCl4
· Sodium tantalum oxychloride
Not applicable (computational)
|
Halide
Inorganic SE
|
Electrolyte | Na |
|
LiNbOCl4 / LiTaOCl4
· Li analogue reference
Lithium analogue used as the comparison system
Not applicable (computational)
|
Halide
Inorganic SE
|
Electrolyte | Li |
Declared for sample 2026_GraceWei_GerbrandCeder_ACS.Energy.Lett._5c03511 — shared by every dataset on this sample.
| Md Type | AIMD with active-learning on-the-fly (data generation); MLIP-MD with fine-tuned CHGNet (production) |
| Ensemble | Langevin NPT (equilibration and fine-tuning data); Nosé-Hoover NVT (amorphous production); Berendsen NVT (crystalline production) |
| Software | VASP (active-learning AIMD, on-the-fly); CHGNet (MLIP-MD production runs) |
| Visibility | public |
| Force Field | CHGNet (Crystal Hamiltonian Graph Neural Network) — fine-tuned separately for each composition and phase |
| Time Step Fs | 2.0 |
| Temperature K | 300.0 |
| Publication Doi | 10.1021/acsenergylett.5c03511 |
| Institution Code | ESRA |
| Software Version | 6.3.2, 0.3.2 |
| Total Simulation Time Ns | 5.0 |
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