ZEOMICS: Zeolites and Microporous Structures Characterization

ZEOMICS is an automated computational method for characterizing the
three-dimensional porous networks of microporous materials, such as
zeolites. The original database was developed by Princeton University
and includes information about topological features for 204 unique zeolite
frameworks built from the International Zeolite Associations (IZA) structural
database . Data is generated using several algorithmic steps applied to a
structural CIF. The dataset includes information on pore size distributions,
accessible surface area and volume as a function of probe molecule size, and
unit cell dimensions. Citrine Informatics has added information from 31 new
frameworks reported in the IZA since the last update (2014) of the original
ZEOMICS database. The original development was supported by NSF Emerging Frontiers
in Research and Innovation program: NSF EFRI-0937706. When citing this dataset
please acknowledge the original publication: First, E. L., Gounaris, C. E., Wei, J.,
and Floudas, C. A. Computational characterization of zeolite porous networks: an
automated approach. Physical Chemistry Chemical Physics, 13(38):17339–17358, 2011.
Cite this dataset as First, E.L.; Gounaris, C.E.; Wei, J.; Floudas, C.A. (2018):
ZEOMICS: Zeolites and Microporous Structures Characterization. Citrine Informatics.
(dataset). https://doi.org/10.25920/nk60-f512

ZEOMICS是一种用于表征微孔材料（如沸石）三维多孔网络的自动化计算方法。该原始数据库由普林斯顿大学开发，收录了源自国际沸石协会（International Zeolite Associations, IZA）结构数据库的204种独特沸石骨架的拓扑特征信息。数据通过对结构CIF（晶体学信息文件，Crystallographic Information File）文件执行多步算法流程生成。本数据集包含基于探针分子尺寸的孔径分布、可接触表面积与体积，以及晶胞参数等相关信息。Citrine Informatics补充了自原ZEOMICS数据库2014年上次更新以来，IZA新报道的31种骨架的相关数据。本数据库的原始开发工作得到了美国国家科学基金会（National Science Foundation, NSF）研究与创新新兴前沿项目NSF EFRI-0937706的资助。引用本数据集时，请遵循如下标注规范：首先标注原始学术文献：First, E. L., Gounaris, C. E., Wei, J., 及Floudas, C. A. 《沸石多孔网络的计算表征：一种自动化方法》，《物理化学化学物理》，13(38):17339–17358, 2011。本数据集的引用格式为：First, E.L.; Gounaris, C.E.; Wei, J.; Floudas, C.A. (2018): ZEOMICS: 沸石与微孔结构表征. Citrine Informatics. (数据集). https://doi.org/10.25920/nk60-f512

搜集汇总

背景与挑战

背景概述

ZEOMICS是一个自动化计算方法的数据集，用于表征沸石等微孔材料的三维多孔网络，包含204种独特沸石框架的拓扑特征信息，并扩展了31种新框架的数据。数据集提供了孔隙大小分布、可访问表面积和体积与探针分子大小的关系以及晶胞尺寸等关键信息。