Open-source tools for scientific data and video analysis, molecular simulation, and quantum chemistry.
Selected tools for data analysis, movement tracking, molecular simulation, and quantum-chemical calculations.
Scientific utilities for structure preparation, molecular modeling, trajectory visualization, and data inspection, all accessible from the browser.
A collection of browser-accessible tools for ligand and receptor preparation, molecular docking, DNA and membrane model building, simulation and trajectory visualization, and O2k data inspection. The toolkit also includes structural-biology reference material and utilities for handling molecular structures.
Open-source statistics and scientific graphing with linked analyses, editable data, and publication-ready figures.
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.
Automated C. elegans tracking, movement analysis, and annotated video exports for reproducible experiments.
WormTrack Studio is a free, open-source application for analysing Caenorhabditis elegans movement from video recordings. It provides worm detection and counting, individual tracking, locomotion measurements, trajectory visualization, and annotated video export. A dedicated swimming module supports population-level analysis, while configurable parameters, interactive inspection, quality-control information, project management, and CSV export support reproducible workflows.
Molecular dynamics, Monte Carlo, and QM/MM simulation workflows with external quantum-chemistry interfaces.
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-source electronic-structure calculations using wave-function methods, pseudopotentials, and DFT.
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.
Generate and validate efficient analytic Gaussian integral kernels for quantum-chemistry applications.
libACE is an open-source source generator and validation toolkit for analytic Gaussian integral kernels used in quantum chemistry. Based on the accompanying coordinate expansion (ACE) algorithm, it targets efficient evaluation of electron-repulsion integrals over Gaussian-type orbitals. The project can generate selected C++ feature libraries and assemble a combined distribution with a stable C/C++ application binary interface.