TheorChem2Blender: an open-source tool to convert computational chemistry outputs into Blender-ready 3D objects

TheorChem2Blender is designed to connect computational chemistry and 3D modeling without requiring extensive technical expertise from either field, bridging the gap between the two disciplines. Developed in Python, the tool supports common chemical input formats (com, xyz, mol2) to create 3D files for animations, visualization, extended reality media, and 3D printing (glb, fbx, obj, dae, stl). The program allows users to customize atoms and bonds and animate chemical compounds using a variety of representational systems. Pilot testing with expert computational chemists and 3D modelers informed the graphical user interface and cross-platform compatibility. TheorChem2Blender is freely available under the Apache 2.0 license, with comprehensive documentation and tutorials to support adoption by chemists, educators, and 3D artists.Scientific Contribution: TheorChem2Blender is an accessible tool with minimal technical knowledge requirements that bridges the gap between 3D modeling and computational chemistry by providing an interface to convert chemical input formats into 3D files. A key contribution of the tool is its support for customizable structural features, such as atom highlighting, adjustable bond orders, and multiple representational styles. Moreover, the program is the first open‑source tool capable of directly converting xyz and com files into fully manipulable fbx and glb 3D animations. This feature facilitates integration of in-silico simulations into web‑based and extended‑reality pipelines, enabling accurate visualization of chemical structures and transformations.