Dataset from: "Enabling Structure-Only Initialization and Out-of-Distribution Generalization in GNN-based Molecular Dynamics Simulators"

Overview This repository contains molecular dynamics simulation datasets capturing the uniaxial compression of disordered elastic networks (DENs). The networks were generated and simulated using LAMMPS. This dataset is designed for training, validation, and benchmarking of Graph Neural Network-based MD simulators and structural optimization pipelines for mechanical metamaterials. The dataset spans a range of networks with different topologies, exhibiting a wide range of dynamics and Poisson's ratios. The dataset includes two distinct types of optimized auxetic elastic networks: Global Node Displacement Optimization: Networks optimized by tuning local node coordinates. Stiffness-Based Optimization: Networks optimized by tuning individual harmonic bond stiffnesses. For full methodological details, please refer to the main manuscript and Supplementary Information: [arXiv:2605.09495]. Dataset Structure & Contents We provide two variants of the dataset : data.tar.gz (Full Version) data_mini.tar.gz (Mini Version) Dataset is split into chunks, where each chunk contains a single unique DEN compression simulation.