"Novel Metal Graphene Framework (MGF) Structures for Hydrogen Storage" Dataset 2022

Geometry optimization, energy minimization and sorption calculation details for "Novel Metal Graphene Framework (MGF) Structures for Hydrogen Storage" entitled manuscript are given in this dataset. Also another file added which including graphs and representations of the findings.本数据集包含了题为《用于储氢的新型金属石墨烯骨架（Metal Graphene Framework, MGF）结构》的研究稿件中，几何优化、能量最小化与吸附计算的全部详细内容。此外，本数据集还附带了另一份文件，其中收录了该研究所得结果的相关图表与可视化表征。