Other datasets with the same sample ID (2026_GraceWei_GerbrandCeder_ACS.Energy.Lett._5c03511).
| Type | Group | Date | Project | Link | |
| MD | 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.
| Model Name | CHGNet |
| Model Type | GGA-PBE with DFT-D3 (Grimme) van der Waals correction |
| Visibility | public |
| Publication Doi | 10.1021/acsenergylett.5c03511 |
| Institution Code | ESRA |
| Target Properties | Energies, forces, stresses |
| Dft Training Level | GGA-PBE with DFT-D3 (Grimme) van der Waals correction |
| Mae Forces Mev Per A | 42.0 |
| Training Dataset Name | N/A, generated in-house |
| Training Dataset Size | 18k configurations per system (amorphous); ~1,500 configurations per system (crystalline) |
| Mae Energy Mev Per Atom | 1.0 |
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