Solid-state electrolytes MD

[ThiagoReschutzegger]

Summary

This issue proposes adding a benchmark for evaluating machine learning interatomic potentials on solid-state electrolyte systems using long-timescale molecular dynamics.

• Systems: 49 SSE structures, comprising Li, Cs, Cu, Na, and O-containing ionic conductors
• Simulation length: 1 ns MD trajectories per system
• Temperature range: 300–1300 K
• Evaluation metric: Pairwise RDFs resolved per element combination, scored via the minimum overlap score (range 0–1, where 1.0 = perfect agreement with reference)

Interactive features

Scatter plots.

Category

I suggest the creation of the electrolytes category.

Data availability

López, C., Rurali, R. & Cazorla, C. How Concerted Are Ionic Hops in Inorganic Solid-State Electrolytes? J. Am. Chem. Soc. 146, 8269–8279 (2024).

Computational cost

Expensive. The benchmark consists of 1 ns simulations with a timestep of 0.5 fs for each model and system.

[ThiagoReschutzegger]

Awaiting #394

Data file:
SSEs_data.zip

[joehart2001]

@ThiagoReschutzegger When i download the file it has no contents. could you try downloading the file and seeing if you get the same? otherwise you could send a onedrive link maybe