| Type | Group | Date | Project | Link | |
| MLIP | Pieremanuele Canepa; Yan Yao | 2026-08-12 22:32 | Search for Active and Inactive Ion Insertion Sites in Organic Crystalline Materials | same cell |
| Material | Family | Role(s) | Ion |
|
Li4NDC / Li2NDC (tetra- and di-lithium 2,6-naphthalenedicarboxylate)
· Lithium naphthalenedicarboxylate
Low-energy Li sites predicted by ERIN + SIIE
|
Organic carbonyl / quinone
Cathode
|
Cathode | Li |
| Li4BDC / Li2BDC (lithium benzenedicarboxylate) · Lithium benzenedicarboxylate |
Organic carbonyl / quinone
Cathode
|
Cathode | Li |
| Na4C6O6 / Na2C6O6 (sodium rhodizonate) · Sodium rhodizonate |
Organic carbonyl / quinone
Cathode
|
Cathode | Na |
|
Na2BQ (disodium benzoquinone)
· Sodium benzoquinone
Part of a 16-material organic-electrode validation set
|
Organic carbonyl / quinone
Cathode
|
Cathode | Na |
Declared for sample 2025_HarshanReddyGopidi_PieremanueleCAnepa_Chem.Sci._D5SC07602A — shared by every dataset on this sample.
| Software | VASP |
| Visibility | public |
| K Point Mesh | Γ-centered Monkhorst-Pack, 25 k-points per Å⁻¹ |
| Xc Functional | PBE+D3-BJ |
| Spin-Polarized | True |
| System Studied | Li₂NDC; Li₄NDC; Li₂BDC; Li₄BDC; Li₂-BPDC; Li₂Mg-p-DHT; Na₂BQ; Na₂C₆O₆; Na₄C₆O₆; LiH₁₄C₈N₃O₇; LiH₁₃C₈N₂O; Li₂H₂C₃N₄O₂; LiH₄C₅N₃O₅; LiH₃CN₂O; Li₂H₆C₁₀N₆O; Li₂H₈C₂N₁₀O₄ |
| Pseudopotential | PAW PBE_54 |
| Publication Doi | 10.1039/D5SC07602A |
| Energy Cutoff Ev | 520.0 |
| Institution Code | ESRA |
| Software Version | VASP 6.4.2 |
| Force Convergence | 0.05 |
| Electronic Convergence Ev | 1e-05 |