3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal
This application is available via demo.
This program is a user-friendly and versatile program to view, build and edit organic molecules and crystal structures by using web standard techniques with HTML5, CSS and JavaScript. The atom, bond, angle and dihedral in a molecule can be viewed or modified by a mouse or other device. A wide range of cheminformatics algorithms for crystal structure are provided, such as cleaving surfaces, establishing vacuum layers, creating supercells, and the different displayed options for a unit cell. The initial input files for VASP and Gaussian can be obtained by interacting with dialog boxes in 3DStructGen.
The program is free and opensource to users, and has been released under MIT license.
How to cite
Pin Chen, Yu Wang, Hui Yan, Sen Gao, Zexin Xu, Yangzhong Li, Qing Mo, Junkang Huang, Jun Tao, GeChuanqi Pan, Jiahui Li & Yunfei Du. 3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal. J Cheminform 12, 7 (2020). https://doi.org/10.1186/s13321-020-0411-2