HTS_coating-materials

<b>High-Throughput Discovery of Li3Sc2(PO4)3 as a Protective Coating for Stabilizing Mid-Ni NCM Interfaces in All-Solid-State Batteries</b>High-throughput screening (HTS) was performed to identify promising coating materials for the NCM523 cathode in all-solid-state batteries. This dataset contains all screening data, interface models, and final candidate structures obtained throughout the workflow.The <b>High-throughput-screening</b> directory includes the compositions and computed properties associated with each filtering step in the HTS pipeline:<br>• Step 1: Initial dataset (4,634 compositions)<br>• Step 2: Wide ECW filtering (265 compositions)<br>• Step 3: Interface stability filtering (154 compositions)<br>• Step 4: Band-gap filtering (150 compositions)<br>• Step 5: Li–Li network filtering (88 compositions)<br>• Step 6: Final tight-criteria filtering (8 compositions)<br>The <b>Interface_model</b> directory contains the atomistic interface models for NCM523 (104), Li6PS5Cl (100), and Li3Sc2(PO4)3 (101). It also provides the results of 500 ps molecular dynamics simulations performed using the universal machine-learning interatomic potential (uMLIP) for each interface system.The <b>results_candidate</b> directory includes the final eight coating material candidates identified through the HTS workflow, along with their optimized crystal structures and key descriptors related to interfacial stability.