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. \n\nThe 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. \n\nAll 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.

本数据集包含20396个电子中性氧化石墨烯纳米片的最终构型，可用于数据驱动类研究。所有结构均通过密度泛函紧束缚（density functional tight binding）方法完成优化与弛豫，详细说明参见附件Neutral_Header_list.pdf。
纳米片的碳原子数目介于150至1014之间，形状涵盖六边形、三边形、矩形与菱形。其边缘同时存在氢钝化与非钝化的锯齿形（zig zag）及扶手椅形（armchair）结构；针对每一种基础尺寸与形状，均设置了多种不同浓度的羟基（OH）与醚键构型氧（O），且所有官能团均呈随机分布。
所有数据文件均采用XYZ格式，命名规则为neutral_X，其中X为唯一标识符，取值范围为{1, …, 20396}。本次数据集已完成特征提取工作，配套CSV文件中收录了共计830项特征的列表，具体说明参见附件Neutral_Header_list.pdf。需注意，该特征列表为完整未优化版本。