Python-based localized-orbital Density Functional Theory code for educational purposes.
A streamlit web application for running PyFock interactively on the web or your own PC.
CH4202 Symmetry in Chemistry assignment with LaTeX solutions and interactive orbital visualizations.
Per-Molecular-Orbital Decomposition of QTAIM Bond Critical Point Density Hessian: Algorithm and 102-Compound Benchmark Data
Package for LaTeX with interactive web helper for creating complex MO diagrams. Extends standard orbital support (d, f, etc.) with custom symmetry groups and real-time visual configuration for seamless LaTeX integration.
Supplementary material for DOI:10.1080/00268970701598089
OrbVista is a comprehensive Python-based graphical suite for the advanced visualization and analysis of Molecular Orbitals, ESP Mapping, and Spin Density. Designed for researchers, it bridges the gap between raw computational data (Molden/FCHK) and high-end cinematic rendering (POV-Ray/Blender).
🖥️ Explore interactive DFT calculations in your browser with PyFock-GUI, a fast Python interface that combines ease of use and powerful performance.
BatchMol processes molden sequences into consistent reaction trajectories for MO, ESP, and Spin Mapping. It integrates with MolAlign to synchronize fragmented IRC segments into seamless inputs. It bridges QC and rendering by exporting ready-to-use POV-Ray (.inc) and Blender files for cinematic animations.
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