Periodic Graphene Oxide Data Set

This is a set of 1671 electronically neutral periodic graphene oxide sheet 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 Header_list.pdf. Each periodic structure includes a 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 bulk_X, where X is the unique identifer, such that X={1,..., 1617}. Feature extraction has been conducted and a list of 501 features is included in the accompanying csv file, as described in the attached Header_list.pdf. Note that this feature list is complete, and has not been optimized.