(2C) Gaussian-2-Blender allows a mixed rendering setup for systems with both ionic and covalent bonds. These characteristics are taken in consideration to render ionic compounds. (2B) Ionic radii depend on the ion’s charge, coordination number, geometry, and spin state. Literature-accurate radii: (2A) The differences in relative atomic covalent radii are noticeable among the elements in an organic molecule. Gaussian-2-Blender’s distinguishing features are shown in Figure 2, separated by affordances.Ģ. The console box prints out error messages, and finally, the action box contains the “Convert!” button used to convert the input file(s) into 3D object(s). The ion conventions box carries useful definitions for the users. The ion information box is optional, and if checked, the user can select which elements to render using ionic radii data instead of the default covalent atomic radii.

The output box has a preset default output path as well as a drop-down menu to select the outcome’s export format. The About box makes reference to the program version. The input box allows the user to set one or more “.com” files to convert as well as the representational model in which they will be rendered. The blender path is sought automatically by the program. As shown therein, the GUI is divided into eight frames: Blender path, Input, About, Output, Ion information, Ion conventions, Console, and Actions. Figure 1 is a screenshot of the program’s GUI. The application’s GUI was built using Python’s “tkinter” (37) package and compiled into an executable using Python’s “pyinstaller” (38) package. The program can process more than one “.com” file at the same time, allowing for batch processing.Īll atoms and bonds inherit their label numbers from Gaussian to allow for easier identification inside the 3D modeling program. Gaussian-2-Blender recognizes Gaussian’s “dashed bonds” (bond order of 0.5) which can be used to depict hydrogen bonds, transient bonds from transition states, or unit cell boundaries. This allows for rendering of 3D molecules with literature-accurate relative proportionate sizes. The 3D objects made using Gaussian-2-Blender can be exported in several different formats, sharing the same key features: (1)Ĭovalent, ionic, and van der Waals radii taken from the literature (36) are stored within the program. It is important to highlight that, for the tool to work properly, the user needs to have Blender installed on their machine beforehand. The application makes use of the Blender–Python API and extends Blender’s file read capabilities to include Gaussian “.com” files. Gaussian-2-Blender is an application programming interface (API) that bridges Gaussian16 with Blender to convert chemical data into 3D objects. The visualization tools (4−33) are examples in which Gaussian-2-Blender can be used. This project was born from the necessity of converting results from Gaussian16 frequency calculations into 3D objects, and it became evident that the program can be used in several different applications. As the number of AR and VR applications increase, the need for a simple chemistry-to-3D-modeling tool becomes apparent.

The same first step is needed to import molecules into AR or VR environments, as the programs to build these environments (e.g., Unity (34) or Unreal (35)) do not support chemical data files. (24−33) For 3D printing of molecules, it is necessary first to convert them to 3D objects. (2,3) Visualization tools can take the forms of physical models, (4−8) conventional computer programs, (9−11) simulations, (12−14) augmented reality (AR) applications, (15−23) and virtual reality (VR) experiences. (1) These tools might help users who differ in visuospatial abilities to understand spatially challenging concepts. Chemistry visualization tools aim to help students understand concepts and develop representational skills through supporting their visuospatial thinking.

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