Calculate Molecular and Materials Properties
- Gradients, Hessians, stress tensors, and elastic tensors
- Normal modes, IR/Raman spectra, VCD, VROA, and thermodynamic properties
- PES point characterization to verify minima and transition states
- Gas-phase Gibbs free energies from harmonic vibrational analysis
- Request supported engine properties, such as charges, dipole moments, polarizabilities, bond orders, and orbital energies, when available from the selected AMS engine
- Vibrationally resolved electronic spectra with Franck-Condon workflows
- Trajectory analysis for RDFs, histograms, diffusion, viscosity, mean square displacement, and ionic conductivity
- Use external ASE calculators inside AMS property workflows
How AMS property calculations work
- Choose the engine: select ADF, BAND, DFTB, ReaxFF, force fields, ML potentials, Quantum ESPRESSO, or an ASE calculator.
- Choose the task: run a single point, optimization, normal modes calculation, MD trajectory, PES scan, NEB, or transition-state search.
- Request properties: calculate gradients, Hessians, phonons, spectra, stress tensors, elastic tensors, charges, dipoles, polarizabilities, bond orders, or trajectory-derived properties.
- Analyze the result: inspect spectra, normal modes, thermodynamics, mechanical properties, or trajectory properties in the AMS GUI or through scripting.
Recent AMS Driver improvements
AMS2026 adds Gibbs free-energy calculations for periodic systems within the harmonic approximation, integrated with PES Exploration for thermodynamic profiling. The AMS Driver also supports external engines through ASE calculators, including improved support for uv-based Python projects.
