Getting Started

Prerequisites

Note

TheorChem2Blender V.2025.2 was built for Blender V.4.2. If you encounter unexpected running errors, please check your version of Blender and download the appropriate one.

Setup

  • If you install Blender in a non-default path on Windows, note the path as it will be needed.

  • Download the entire ‘TheorChem2Blender’ package and unzip it to the desired location.

  • Do not move, rename, or delete any files or folders included in the package.

  • Click on this https://youtu.be/w_bsJ7daaas for a tutorial on using the tool. NOTE: YouTube tutorial does not include information on animations.

Instructions

Running the Executable from Windows

  1. Double-click on the TheorChem2Blender_Windows.exe file.

  2. Select one or more .com, .xyz, .mol2 files from the same folder.

  3. Select Is Animation to export as an animated fbx object.

  4. If you plan to render an animation, make sure all the .com or .xyz files have the exact same atoms in the exact same order.

  5. To render using ionic radii, select the Check for Ionic Radii option.

  6. Add each ion and select their charge, coordination, and spin multiplicity (when available).

  7. Click on Convert! to convert the .com or .xyz input into the desired output type.

  8. Click on Reset to reset everything to their default values.

Running the Executable from macOS

  1. Open a terminal in the source folder, and execute the following command:

python3 TheorChem2Blender.py

  1. Follow the same steps as in the Windows section to select files, configure options, and convert.

Running Chem2Blender from the Console

To run the TheorChem2Blender.py Python script from the console: 1. Copy the TheorChem2Blender.py file to the gui folder. 2. Open a terminal in the Blender-Gaussian-Bridge/ folder and run:

$ python TheorChem2Blender.py

Example Files

  • Example .com and .xyz files are inside the input_examples folder, separated by categories.

  • For example, the file Ice.com is located in the input_examples\\com_files\\inorganic\\ folder.

  • The output folder starts empty and is the default location for 3D renderings from the tool.