dftbplus/dftbplus

Quantum chemistry and solid state physics software package

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

Torch-native, batchable, atomistic simulations.

AI-enhanced computational chemistry

Public development project of the LAMMPS MD software package

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Semiempirical Extended Tight-Binding Program Package

Molecular Orbital PACkage

Generally Applicable Atomic-Charge Dependent London Dispersion Correction