Harshan Reddy Gopidi
Pieremanuele Canepa; Yan Yao
2025_HarshanReddyGopidi_PieremanueleCAnepa_Chem.Sci._D5SC07602A ← click to see all uploads from this cell
2026-08-12 22:32:46
b6f38e33-2420-42d8-9b39-ee87969e4088
How to Cite
1 — Cite the dataset paper
↗ View paper
2 — Cite the ESRA platform
Galib, M. et al. (2026). ESRA: Energy Storage Research Assistant. Argonne National Laboratory. https://github.com/MusannaGalib/esra-platform
CC BY 4.0  ·  Data shared under Creative Commons Attribution 4.0

Location on Eagle / Perlmutter

/global/cfs/cdirs/m4845/gsharing/pieremanuele-canepa-yan-yao/search-for-active-and-inactive-ion-inser/2025-harshanreddygopidi-pieremanuelecane/2025_HarshanReddyGopidi_PieremanueleCanepa_Chem.Sci._10.1039_D5SC07602A_COMPLETE_METADATA/dft/ESRA-DFT-0004/
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Linked Uploads

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

Experiment Metadata

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