Computational chemistry projects, educational packages, and visualization tools developed for research workflows and classroom use.
MKMCXX, Managlyph, and Atom Architect are maintained software projects for microkinetic modelling, atomistic visualization, and model construction.
Microkinetic modelling for catalytic reaction networks
MKMCXX is a microkinetic modelling program for catalytic reaction networks. It reads structured mechanism files, solves the corresponding kinetic model, and produces output for analysing rates, coverages, sensitivities, and related reaction properties.
Stereographic rendering for atomistic systems
Managlyph is a visualization program for atomistic structures. It renders molecular and materials models in stereographic view, so structures can be inspected and prepared as three-dimensional figures for presentations, teaching material, or publications.
Build and prepare atomistic models for electronic structure calculations
Atom Architect is a model-building tool for preparing atomistic systems. It supports the construction and inspection of molecular and materials structures before they are used in electronic structure calculations or other simulation workflows.
PyQInt is a Python-based, teaching-oriented implementation of the Hartree-Fock method, designed to make the inner workings of electronic structure theory accessible and transparent. It provides a clear, readable interface to fundamental components such as molecular integrals over Gaussian basis functions, SCF procedures (with DIIS acceleration), orbital localization, and geometry optimization.
Bramble is a single atom pattern recognition algorithm based on the Common Neighbor Analysis method. It can efficiently construct CNA fingerprints per atom and connect these fingerprints to a (customizable) pattern library to add labels to the fingerprints.
EDP is a C++ program designed to project the electron density as stored in a CHGCAR or PARCHG file (calculated in VASP), onto a plane. With EDP, users can effortlessly define the projection plane based on atomic positions while also having the option for detailed customization of the plane’s position and direction. Its versatility and ease of use make EDP a handy tool for researchers in the field of materials science.
Den2Obj is a command-line tool that construct isosurfaces from densely packed scalar fields. Den2Obj supports VASP charge files such as CHGCAR and PARCHG, Gaussian .cube files as well as its own .d2o file format.
Sphecerix is a Python package for rotation of spherical harmonics using Wigner-D matrices.
PPMIL is a pure Python package for solving one- and two-electron integrals using Cartesian Gaussian basis functions as encountered in electronic structure calculations. PPMIL has been created as the counterpart of PyQInt that explicitly does not contain a Cython back-end and as such has a more lenient set of dependencies.
PyDFT is a pure-Python package for performing localized-orbital DFT calculations using Gaussian Type Orbitals.
