Symmetric Gradient Domain Machine Learning: Reference implementation of the sGDML model for constructing molecular force fields.

Many-body dispersion library: A library for accurate many-body dispersion calculations in quantum chemistry.

SO3LR - pronounced Solar - is a pretrained machine-learned force field for (bio)molecular simulations. It integrates the fast and stable SO3krates neural network for semi-local interactions with universal pairwise force fields designed for short-range repulsion, long-range electrostatics, and dispersion interactions.

Time-dependent Inelastic Harmonic Inversion: A method for extracting dynamical information from response functions.

QUantum Identification of Molecules: A machine learning model for molecular identification based on quantum mechanical properties.

Quantum Mechanical Characterization tools for molecular systems and materials.

Third-order density functional tight binding method for efficient electronic structure calculations.

Full-potential all-electron electronic structure code package for computational materials science.

THeSeuSS (THz Spectra Simulations Software) is an open source, advanced, automated Python platform designed to simulate IR, Raman and THz spectra for both periodic and non-periodic systems.