Understand and predict chemical properties with our fast and accurate molecular DFT code.
BAND & Quantum Espresso: Calculate reactivity, band gaps, optical response, and other properties for periodic systems.
Model larger molecules and periodic systems, or prescreen many candidates, with the fast electronic structure methods DFTB and MOPAC.
Study large, chemically evolving systems with ReaxFF molecular dynamics.
Use preparametrized ML potentials M3GNET, ANI-1ccx or your own models.
GFN-FF, Apple&P, UFF, and more- (polarizable) force fields.
Predict catalytic turn-over frequencies with microkinetics and kinetic Monte Carlo.
3D kinetic Monte Carlo for simulating OLED device-level physics
Quick physical property predictions, thermodynamic properties in solution, and solvent screening.
Amsterdam Modeling Suite: computational chemistry with expert support to advance your chemistry & materials R&D
Automatic workflows to simulate physical vapor deposition and calculate properties for OLED device modeling.
Automatically extract reaction pathways and reaction rates from reactive MD trajectories.
Easily generate, screen, refine, and select conformers. Pass on to other modules for conformational averaging.
Predict chemical (side) reactions from nothing but constituent molecules.
Calculate frequencies, phonons, and more. Use forces and energies from AMS or external engines.
Minimize structures, find transitions states, scan multiple coordinates.
Use advanced thermo- and barostats, non-equilibrium and accelerated MD, molecule gun.
Grand Canonical Monte Carlo to study absorption, (dis)charge processes.
Versatile graphical and python scripting tools to create training sets and parametrize DFTB, ReaxFF, and machine learned potentials.
Versatile python scripting interface to create your own computational chemistry workflows
Powerful graphical interface to set up, run, and analyze calculations. Even across different platforms.
Interface to popular plane-wave code VASP. Easily set up PES Scans to create training data.
The SCM team wants to make computational chemistry work for you!
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