Data for Functional Group Pair Distance Based Descriptor for Isomerisation in Porous Molecular Framework Materials
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This is a dataset of isomer structure files for pore topology: Tri2Di3, Tri4Di6, Tri4-2Di6,Tri6Di9, Tet2Di4, Tet3Di3, Tet4-4Di8, Tet5Di10, and Tet6Di12. All.tar.bz2 contains all pore topologies, the total disk space after unzipping the bundle is 1.8 Gb. The total disk space for pore Tet6Di12 alone is 1.5Gb. The base structure of all pore topologies are constructed using a metal node of radius ~5 (represented by a Zirconium atom) and a benzene linker, while the functional group is represented by a Nitrogen atom.
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Zenodo创建时间：
2022-07-19
