Deciphering Li₂S-like SEI Formation Mechanism at Li/Argyrodite Anodic Interfaces via Large-Scale Machine-Learned Reactive Dynamics

dataset

posted on 2025-10-03, 13:54 authored by Ji Seon KimJi Seon Kim, Sang Uck Lee

Files are composed of the following directories.<ul><li>Structure</li><li>Validation</li></ul><h2>Structure</h2>This directory contains the structural data used for molecular dynamics simulations and the construction of training sets.<ul><li>MD_structure/</li><li><ul><li>initial_structure/: CIF files of the starting models used as the initial configurations for MD simulations.</li><li>MD_structure/: Representative CIF snapshots obtained from MD trajectories at selected time steps. These structures illustrate the evolution of the Li|argyrodite interface during the simulations. </li></ul></li><li>Trainingset/ This folder contains the initial structures that were used before running ab initio molecular dynamics (AIMD) to build the MTP training set. These structures serve as the starting point for generating AIMD data.</li></ul> <ul><li><ul><li>bulk/: Pristine bulk phases (Li, Li₆PS₅Cl).</li><li>slab/: Surface slab models constructed from bulk structures.</li><li>interface/: Li/argyrodite interface models that were used as the initial configurations for the active learning procedure. In other words, the CIF files here are not trajectories or relaxed structures but the reference initial configurations from which AIMD simulations and MTP training data were generated.</li></ul></li></ul><h2>Validation</h2>This directory contains validation data for the trained machine-learning interatomic potentials (MTP).<ul><li>Bulk&slab/: Contains validation cfg files for Li metal and Li₆PS₅Cl (argyrodite) bulk and slab systems.</li></ul> <ul><li><ul><li>Li.cfg, Arg.cfg: Reference cfg files from DFT calculations, including atomic positions, energies, and forces.</li><li>Li_mtp_cfg, Arg_mtp.cfg: Corresponding cfg files generated using the trained MTP potential, directly comparable to the DFT reference data.</li></ul></li></ul> <ul><li>Interface/: Contains validation cfg files for Li | Li₆PS₅Cl interface models.</li><li><ul><li>mtp/: Contains cfg files generated by running the trained MTP on snapshot structures extracted from MD trajectories. Each cfg file includes atomic positions, energies, and forces, with a CSV file summarizing the predicted energies.</li><li>snapshot_cifs/: Contains 50 CIF files sampled every 20 ps from a 1 ns MD trajectory of the Li | Li₆PS₅Cl interface. DFT single-point calculations were performed for these snapshots, and the resulting energies are provided in a CSV file.</li></ul></li></ul><ul><li>pot.mtp</li><li><ul><li>The trained MTP potential file required to run MLIP-based MD simulations.</li><li>This file was used in all validation tasks as well as in the production MD runs described in the manuscript.</li></ul></li></ul> CIF files can be directly used as input for VASP or LAMMPS simulations.MTP files and cfg datasets allow re-training or reproduction of the MLIP calculations.This dataset provides the key inputs and reference results necessary to reproduce the structural models, MD simulations, and validation tests described in the manuscript.

<b>Deciphering Li₂S-like SEI Formation Mechanism at Li/Argyrodite Anodic Interfaces via Large-Scale Machine-Learned Reactive Dynamics</b>

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