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Mercury is a freeware developed by the Cambridge Crystallographic Data Centre, originally designed as a crystal structure visualization tool. Mercury helps three dimensional visualization of crystal structure and assists in drawing and analysis of crystal packing and intermolecular interactions. [1]
Crystal structure visualization can be integrated into a crystallographic database. Alternatively, the crystal structure data are exchanged between the database and the visualization software, preferably using the CIF format. [33] Web-based crystallographic databases can integrate crystal structure visualization capability. [34]
CrystalExplorer (CE) is a freeware designed to analysis the crystal structure with *.cif file format. [1]CE is helpful to investigate different areas of solid-state chemistry such as Hirshfeld surface analysis, intermolecular interactions, polymorphism, effect of pressure and temperature on crystal structure, single-crystal to single-crystal reactions, analyzing the voids present in crystal ...
Build and visualize molecule and periodic systems (crystal, structures, fluids...), animate trajectories, visualize molecular orbitals, density, electrostatic potential... visualize graph such IR, NMR, dielectric and optical tensors. Molden: MM XRD: Proprietary, free use academic [12] Molecular Operating Environment (MOE) HM MD MM NA QM SMI XRD ...
‡ Support for periodic systems (3d-crystals, 2d-slabs, 1d-rods and isolated molecules): 3d-periodic codes always allow simulating systems with lower dimensionality within a supercell. Specified here is the ability for simulating within lower periodicity.
Jmol is computer software for molecular modelling of chemical structures in 3 dimensions. [2] It is an open-source Java viewer for chemical structures in 3D [3]. The name originated from ava (the programming language) + [mol]ecules, and also the mol file format. JSmol is an implementation in JavaScript of the functionality of Jmol. [4]
The ifaceViewer allows for visualization of two misoriented materials and their interface such as crystal twins or grain boundaries. The user interface provides three views: two smaller views, each depicting one unit cell of selected material and orientation, and a larger view depicting an appropriate interface of the two structures. The ...
Crystal structure of table salt (sodium in purple, chlorine in green). In crystallography, crystal structure is a description of ordered arrangement of atoms, ions, or molecules in a crystalline material. [1]