Neutral Graphene Oxide Data Set

This is a set of 20396 electronically neutral graphene oxide nanoflake FINAL CONFIGURATIONS, for use in data-driven studies. These structures have been optimized and relaxed using density functional tight binding, as described in the attached Neutral_Header_list.pdf. The size ranges from 150 carbon atoms to 1014 carbon atoms, all with hexagonal, trigonal, rectangular or rhombic shapes. The edges are a combination of hydrogen passivated or unpassivated zig zag or armchair structure, and each parent size and shape includes a large number different concentrations of OH and O (in the ether configuration), all randomly distributed. All files are in XYZ format, and the naming convention is neutral_X, where X is the unique identifer, such that X={1,..., 20396}. Feature extraction as been conducted and a list of 830 features is included in the accompanying csv file, as described in the attached Neutral_Header_list.pdf. Note that this feature list is complete, and has not been optimized.