Big graphene dataset

Density functional theory simulations of graphite structures with random (in size and location) structural defects. Dataset contains coordinates of carbon atoms and the total energy computed using the PBE functional as implemented in the software VASP. Input parameter files are also included so that the calculations can be reproduced. NOTE: This dataset is useful for training machine learning models of carbon materials, as there are more than 500,000 unique calculations of graphene (3.5 nm x 3.5 nm unit cell). The dataset was used as training data for an extensive deep neural network which was used to simulate a micron of graphene.