HTS_coating-materials

High-Throughput Discovery of Li3Sc2(PO4)3 as a Protective Coating for Stabilizing Mid-Ni NCM Interfaces in All-Solid-State Batteries
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 High-throughput-screening directory includes the compositions and computed properties associated with each filtering step in the HTS pipeline:
• Step 1: Initial dataset (4,634 compositions)
• Step 2: Wide ECW filtering (265 compositions)
• Step 3: Interface stability filtering (154 compositions)
• Step 4: Band-gap filtering (150 compositions)
• Step 5: Li–Li network filtering (88 compositions)
• Step 6: Final tight-criteria filtering (8 compositions)

The Interface_model 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 results_candidate 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.