<b>Dynamic Lithium Accessibility Governs Interfacial Reaction Pathways at Li–Si Alloy/Li</b>_{<strong>6</strong>}<b>PS</b>_{<strong>5</strong>}<b>Cl Interfaces through Li Redistribution and Alloy Restructuring</b>

<p dir="ltr"><b>The files are organized into the following main directories:</b></p><ul><li><b>Structure/</b></li><li><b>Validation/</b></li></ul><h2 dir="ltr"><b>Structure</b></h2><p dir="ltr">This directory contains the structural data used for molecular dynamics (MD) simulations and for generating the training dataset for the Moment Tensor Potential (MTP).</p><h3 dir="ltr"><b>MD_structure/</b></h3><p dir="ltr">This directory contains the initial and representative structures associated with the production MD simulations.</p><ul><li><b>Si_10nm+LPSC_10nm/</b></li><li><ul><li><b>Initial_structure/</b>: CIF file of the initial Si | Li₆PS₅Cl interface model used for MD simulations.</li><li><b>20ns_MD_structure/</b>: Representative CIF snapshots extracted from the MD trajectory at selected time points, illustrating the structural evolution of the interface during the 20 ns simulation.</li></ul></li><li><b>LiSi_10nm+LPSC_10nm/</b></li><li><b>Li12Si7_10nm+LPSC_10nm/</b></li><li><b>Li15Si4_10nm+LPSC_10nm/</b></li></ul><p dir="ltr">The latter directories follow the same organization and contain the corresponding initial and representative MD structures for each interface system.</p><h3 dir="ltr"><b>Training Datasets/</b></h3><p dir="ltr">This directory contains the <b>initial structures used to generate the MTP training dataset</b>.

These structures served as starting configurations for <i>ab initio</i> molecular dynamics (AIMD) simulations and active-learning calculations.</p><ul><li><b>Bulk/</b>: Initial structures of the bulk phases, including Si, LiSi, Li₁₂Si₇, Li₁₅Si₄, and Li₆PS₅Cl.</li><li><b>Slab/</b>: Surface slab models constructed from the corresponding bulk structures.</li><li><b>Interface/</b>: Si | Li₆PS₅Cl and Li–Si alloy | Li₆PS₅Cl interface models used as initial configurations for the active-learning procedure.</li></ul><p dir="ltr">The CIF files in this directory represent the reference starting configurations used for AIMD simulations and MTP training-data generation, rather than the complete training dataset.</p><h2 dir="ltr"><b>Validation</b></h2><p dir="ltr">This directory contains data used to validate the trained MTP against density functional theory (DFT) calculations.</p><h3 dir="ltr"><b>Bulk&Slab/</b></h3><p dir="ltr">Contains validation datasets in <b>CFG format</b> for Si, Li–Si alloy, and Li₆PS₅Cl bulk and slab systems.</p><ul><li><b>Si/</b></li><li><ul><li><b>Si_dft.cfg</b>: Reference configurations evaluated using <b>DFT</b>, including atomic positions, energies, and forces.</li><li><b>Si_mtp.cfg</b>: Corresponding configurations evaluated using the <b>trained MTP</b> for direct comparison with the DFT reference data.</li></ul></li><li><b>Li-Si alloy/</b></li><li><ul><li>Validation data for the Li–Si alloy systems.</li></ul></li><li><b>LPSC/</b></li><li><ul><li>Validation data for Li₆PS₅Cl bulk and slab systems.</li></ul></li></ul><h3 dir="ltr"><b>Interface/</b></h3><p dir="ltr">Contains validation data for Li–Si alloy | Li₆PS₅Cl interfaces.</p><ul><li><b>Li12Si7+LPSC/</b></li><li><ul><li><b>DFT_cifs/</b>: 50 CIF snapshots sampled at 20 ps intervals from a 1 ns MD trajectory of the Li₁₂Si₇ | Li₆PS₅Cl interface.