GXNU MolStudio: An Integrated Open-Source Platform for Molecular Visualization and Quantum Chemical Analysis
Year: 2026
Type: preprint
Abstract: We report GXNU MolStudio, an open-source, bilingual (Chinese/English) desktop application that integrates real-time molecular visualization with a broad suite of quantum chemical analyses in a single interactive environment. MolStudio embeds a purpose-built OpenGL 3.3 renderer that presents molecules, orbitals, and property-colored isosurfaces in a publication-ready style, and couples it to scripted invocations of the external wavefunction analysis program Multiwfn. The current version provides 14 panels (11 analysis panels plus 3 workflow panels) covering: orbital browsing and isosurface generation (including spin-density visualization for open-shell systems); six atomic charge schemes (ADCH, Hirshfeld, Mulliken, CM5, SCPA, and VDD); Mayer bond orders; NBO donor–acceptor (E(2)) analysis; electrostatic potential (ESP) surfaces with extrema and surface-area distributions; IGMH/IRI weak-interaction analysis; QTAIM topology; ETS-NOCV energy decomposition; molecular planarity parameters (MPP); IRC energy/bond-order profiles; distortion–interaction (DI) decomposition; the energetic span model (ESM); and activation strain scans along the IRC (ASM), multi-CUB overlay, and IRC splitting. All panels share one canvas and one atomic-picking protocol, so that results from different analyses can be compared immediately on the same structure. A retained VMD/Tachyon channel delivers ray-traced journal-quality figures in more than 30 curated styles. MolStudio is distributed as Python source (PyQt5, Python ≥ 3.8) and as a standalone Windows executable, under the GNU General Public License, version 3 (GPLv3only). Its rendering pipeline is a Python port of the GPLv3-licensed IboView engine — a derivative relationship that is declared explicitly in Section 7 and itemized in the code repository — and all third-party components are credited. The software is freely available at https://cnb.cool/chem311/GXNU-MolStudio.
Source: ChemRxiv
Author: Cheng Hou
Institution: Guangxi Normal University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Award: G2322839852
OpenAlex ID: W7213973127