This repository contains the underlying computational data and input/output files for the manuscript “Towards Clean Energy and Environment: a Deep-mind First-Principles Design of a Metallic 2D Li2BC Sheet.” Data include geometry optimizations, phonon calculations, adsorption studies (H₂, Li, and pollutant gases), ab initio molecular dynamics runs, and conductivity simulations, all performed via Density Functional Theory. Each subfolder features a README explaining the specific calculations and how they relate to the manuscript.