MOFChecker:用于验证和纠正金属有机框架 (MOF) 结构的软件包.
Xin Jin1, Kevin Maik Jablonka1, Elias Moubarak1
1Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL) Switzerland berend.smit@epfl.ch.
Digital discovery
|May 23, 2025
概括
MOFChecker通过识别和纠正结构错误来增强金属有机框架 (MOF) 数据库. 这确保了用于计算研究的可靠数据,改善了用于气体吸附和催化等应用的MOF发现.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
- 纳米技术纳米技术
背景情况:
- 金属有机框架 (MOF) 是先进的多孔材料,具有多样化的应用.
- 对MOF进行大规模的计算选对于发现新材料至关重要.
- 现有的MOF数据库由于实验限制而存在结构不准确.
研究的目的:
- 介绍MOFChecker,一个用于验证和纠正MOF结构数据的计算工具.
- 提高MOF数据库的质量和可靠性,用于计算选.
- 为了促进精确的密度函数理论 (DFT) 优化和MOFs的高通量研究.
主要方法:
- MOFChecker使用算法来检测重复结构.
- 它在MOF结构上执行几何和电荷错误检查.
- 系统的原子调整用于结构校正,包括添加缺失的组件.
主要成果:
- 评估揭示了已建立的MOF数据库中的重大错误,其中38%的CORE2014结构包含错误.
- MOFChecker成功地识别和纠正了诸如错误的位置,原子重叠和缺失元素等问题.
- 该工具可以系统地纠正重复的结构,并添加缺失的原子,链接器和反.
结论:
- MOFChecker对于确保MOF结构数据的准确性至关重要.
- 通过MOFChecker提高数据质量,提高了计算选和DFT研究的可靠性.
- 这项工作显著提高了MOF数据库的可用性,用于材料发现和实际应用.
相关概念视频
02:51Metal-Ligand Bonds
20.6K
The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
20.6K
02:40MO Theory and Covalent Bonding
10.3K
The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
10.3K
02:00Molecular Models
38.1K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
38.1K
01:08Hückel's Rule Diagram of π MOs: Frost Circle
4.4K
The Frost circle or the inscribed polygon method is a graphical method for determining the relative energies of π molecular orbitals (MOs) for planar, fully conjugated, and monocyclic compounds. This method was first described by A. A. Frost and Boris Musulin in 1953.
A Frost circle is constructed by drawing a polygon whose number of edges is equal to the number of carbons of the given cyclic system, with one of the vertices pointing down. Then, a circle is drawn enclosing the polygon so...
A Frost circle is constructed by drawing a polygon whose number of edges is equal to the number of carbons of the given cyclic system, with one of the vertices pointing down. Then, a circle is drawn enclosing the polygon so...
4.4K