Crystal maker delete bonds software#
The state-of-the-art visualization software in the field of computational chemistry is mainly developed on desktop environment, such as Avogadro, Materials Studio, and VESTA. Nowadays, it is common to use the web-based 3D structural visualization and editor tools to generate the model structures and prepare the input files for simulations. These web-based tools provide remotely controlling computing resources, and their accessibility and compatibility make them extremely popular. For instance, MatCloud, rescale, WebMO, and MolCalc, provide web services for materials and chemistry calculation. Recent development in the field of high-performance computing (HPC) and cloud computing has led to many online computing platforms. Visualizing and interactively editing the structure of the molecules can effectively reduce the simulation threshold and improve efficiency. Molecular visualization plays a vital role in constructing databases and repositories, preparing initial structures for quantum and molecular dynamics calculations, and analyzing the trajectory coordinates in real time. The program has been released under MIT open-source license and is available on. 3DStructGen may play a valuable role in online chemistry education and pre-processing of quantum calculations.
Crystal maker delete bonds install#
Other than local desktop software, it does not require any additional effort to install the system but a web browser supporting HTML5. It can provide web service independently or can be integrated into other web platforms. ConclusionsģDStructGen is a highly platform-independent program. Additionally, the initial input files for Vienna Ab-initio Simulation Package (VASP) and Gaussian can be obtained by interacting with dialog boxes in 3DStructGen. Four displayed styles, namely “Primitive cell”, “Original”, “In-cell” and “Packing” can be used to visualize a unit cell. A wide range of cheminformatics algorithms for crystal structure are provided, including cleaving surfaces, establishing vacuum layers, and building supercells. The atom, bond, angle and dihedral in a molecule can be viewed and modified using sample mouse operations.
![crystal maker delete bonds crystal maker delete bonds](https://molview.org/img/image.png)
Both non-periodic organic molecule and crystal structure can be visualized, built and edited interactively. We developed a user-friendly and versatile program based on standard web techniques, such as Hyper Text Markup Language 5 (HTML5), Cascade Style Sheet (CSS) and JavaScript. But few of these tools can deal with crystal structures. Many web-based three-dimensional (3D) structure tools have been developed for displaying existing models, building new models, and preparing initial input files for external calculations. The increasing number of organic and inorganic structures promotes the development of the “Big Data” in chemistry and material science, and raises the need for cross-platform and web-based methods to search, view and edit structures.