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

Abstract

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.

A Roadmap to Support the Development of Chemistry Virtual Reality Learning Environments Merging Chemical Pedagogy and Educational Technology Design

“…By taking advantage of the frame recognition framework, it was possible to identify several spatial strategies to solve stereochemistry related problems. 30 The cyclical content−integration model (see Figure 6) centered on Wu and Shah's multimedia design principles proved to be a great starting point for the creation of a VRLE, as it draws components from models and frameworks at both the content design and technology design perspectives. The SUREC model is an excellent tool to evaluate the current standing of a VRLE and find areas of improvement.…”

“…The main objective was to elicit visual-spatial skills and promote spatial strategies in the context of a Diels−Alder reaction. The roadmap described in this work was successful for these objectives,30 but further studies should be completed before claiming this roadmap's effectiveness for other purposes. Nevertheless, the roadmap could still work as an effective first step for chemistry developers looking for guidelines to create VRLEs.To download and install the latest version of VRxn, follow the steps from the following link: https://github.com/eecheve/ VRxn.…”

“…A smaller number of studies have been conducted to evaluate the effectiveness of VRLEs as educational tools. 4,11,13,14,30,43,48,51,[58][59][60][61]64,87,89,97 Furthermore, the majority of chemistry VR publications mentioning potential applications for teaching or learning chemistry are not grounded in pedagogical or theoretical frameworks (see Table 1).…”

“…110 Such infrequency motivated us to document the practical and theoretical foundations during the development of VRxn (our own VRLE). 29,30 To see more information regarding VRxn as a VRLE, see the Supporting Information.…”

Visual-Spatial Skills, Strategies, and Challenges to Extract, Represent, and Predict Stereochemical Outcomes of Cycloadditions Using a Hexagonal Prism Reference Frame

“… a Transition state for ethene and 1,3-butadiene, obtained using a frequency calculation with the m062x functional and the 6-311G­(d,p) basis set . All ball-and-stick models in this document were made using the Gaussian-2-Blender API …”