Ligand Dataset for "Ligand Design Rules for Quasi-2D Perovskites from Large-Scale Molecular Dynamics Screening"

Ligand dataset for MD simulation. Classified in 3 categories (4mer, dimer, and monomer). The direction of using the ligand geometry and classical MD Force Field data (abc_optimized.xyz and abc_optimized.db) was included in the github page savoie_github_repo.用于分子动力学（MD, Molecular Dynamics）模拟的配体（ligand）数据集。该数据集共分为三类：四聚体（4mer）、二聚体（dimer）与单体（monomer）。配体几何结构与经典分子动力学力场（Force Field）数据（abc_optimized.xyz及abc_optimized.db）的使用方法，已收录于savoie_github_repo的GitHub页面中。