Gaussian-2-Blender: An Open-Source Program for Conversion of Computational Chemistry Structure Files to 3D Rendering and Printing File Formats

Gaussian-2-Blender is an open-source application programming interface (API) written in Python that allows for the conversion of Gaussian input files to 3D objects of different formats. This new tool was developed in response to the shortcomings of available programs to import Gaussian calculations into augmented reality (AR) or virtual reality (VR) applications, which are currently rising in numbers. Gaussian-2-Blender’s distinguishing features include (1) molecule renderings with proportional, scaled, and accurate atomic and ionic sizes, (2) rendering transient, hydrogen, and delocalized bonds, (3) batch conversion of multiple files, and (4) retention of Gaussian input numerical labels. These features are either not supported or difficult to achieve in other programs. The following report describes the key features of the tool and provides a comparison between this new tool and available programs.