Open-source software for scientific data analysis, molecular simulation, and quantum chemistry connected to the lab’s computational work.
Selected tools for local data analysis, molecular simulation, and quantum-chemical calculations.
A local HTML toolkit for browser-based computational workflows and O2k data inspection. The tools run from static files and are intended for offline or local use without uploading research data to external services.
Open tools
TAVIA is a free, open-source desktop application for statistics and scientific graphing. Its project-based workspace combines editable data tables, linked statistical analyses, and publication-ready plots. It imports common delimited and spreadsheet formats, including GraphPad Prism PZFX files, and supports descriptive statistics, parametric and non-parametric group comparisons, ANOVA, multiple-comparison corrections, regression, and an experimental four-parameter dose-response fit. TAVIA is currently alpha software.
Open project
QMCF2 is an open-source molecular-simulation package for molecular dynamics, Monte Carlo calculations, geometry optimization, molecular mechanics, and combined quantum-mechanical/molecular-mechanical workflows. It includes force fields, electrostatics, constraints, thermostats, pressure control, water models, conversion utilities, and analysis tools. Interfaces connect QMCF2 with external quantum-chemistry programs such as xTB, DFTB+, Gaussian, Turbomole, CRYSTAL, and ASE-based workflows.
Open project
QuMuLuS++ is an open-source quantum-chemistry program for calculating molecular properties with wave-function methods and pseudopotentials. It provides Hartree-Fock, density functional theory, Møller-Plesset perturbation theory, configuration interaction, and supporting self-consistent-field algorithms. The project is intended for electronic-structure calculations and research workflows that require direct access to the source code and its computational methods.
Open project