Supporting data for "Electronic Structure and Reactive Molecular Dynamics Simulations for Modelling Solid-state Batteries"

<p dir="ltr">This dataset contains supporting data for the Ph.D. thesis "Electronic Structure and Reactive Molecular Dynamics Simulations for Modelling Solid-state Batteries".</p><p dir="ltr">The dataset includes 135 source data files organized in a hierarchical directory structure, primarily consisting of:</p><ol><li><b>Electronic structure data (Chapter 3)</b>:</li><li><ul><li>Band structure data for Li, LiPON, and LiCoO₂ materials</li><li>Electrostatic potential calculations for bulk and slab models</li><li>Local density of states (LDOS) </li><li>Various visualization scripts for band structures and electronic properties</li></ul></li><li><b>Reactive molecular dynamics simulations (Chapter 4)</b>:</li><li><ul><li>Diffusion and transport properties</li><li>Charge distribution data for various materials</li><li>Potential energy surfaces</li><li>Mechanical properties (bulk modulus)</li><li>Solid-electrolyte interphase (SEI) formation studies</li><li>Computational performance benchmarks</li></ul></li></ol><p></p>