OpenMX Viewer: A web-based crystalline and molecular graphical user interface program (1904.03992v1)

Abstract: The OpenMX Viewer (Open source package for Material eXplorer Viewer) is a web-based graphical user interface (GUI) program for visualization and analysis of crystalline and molecular structures and 3D grid data in the Gaussian cube format such as electron density and molecular orbitals. The web-based GUI program enables us to quickly visualize crystalline and molecular structures by dragging and dropping XYZ, CIF, or OpenMX input/output files, and analyze static/dynamic structural properties conveniently in a web browser. Several basic functionalities such as analysis of Mulliken charges, molecular dynamics, geometry optimization and band structure are included. In addition, based on marching cubes, marching tetrahedra and surface nets algorithms with Affine transformation, 3D isosurface techniques are supported to visualize electron density and molecular/crystalline orbitals in the cube format with superposition of a crystalline or molecular structure. Furthermore, the Band Structure Viewer is implemented for showing a band structure in a web browser. By accessing the website of the OpenMX Viewer, the latest OpenMX Viewer is always available for users to visualize various structures and analyze their properties without installations, upgrades, updates, registration, sign-in and terminal commands.