Ams

The Amsterdam Modeling Suite (AMS) provides a comprehensive set of modules for computational chemistry and materials science, from quantum mechanics to fluid thermodynamics.

Software available in the AMS:
ADF - A powerful density functional theory program for molecules, particularly strong in spectroscopy and inorganic chemistry.
LibOpt - Library to calculate efficiently optical properties (including plasmonic and CD) of large systems. Within ADF it corresponds to the polTDDFT keyword.
BAND - A very accurate periodic density functional theory program for condensed matter, including bulk, surfaces, and nanowires.
DFTB - Density Functional Tight Binding: fast approximate DFT for molecules, 1D, 2D, and 3D. DFTB module also includes fast semi-empirical MOPAC engine, also with any periodicity.
MLPot - Machine Learning Potential backend for PES tasks. ANI-1cxx and ANI-2x potentials. Includes ForceField (GFN-FF, Apple&P, GAFF)
ReaxFF - Reactive force field for large-scale molecular dynamics simulations with chemical reactions. Many ReaxFF force fields and analysis tools.
Cosmo-RS - Instant fluid thermodynamics from quantum mechanics and property predictions from group contributions. Includes COSMO-SAC and UNIFAC.
ParAMS - ParAMS for Parametrizing ReaxFF & DFTB is part of Advanced Workflows including tools for OLED material properties, kinetics, and reaction mapping.
Quantum Espresso graphical user interface.
VASP graphical user interface.