AMS driver's tasks and properties
*********************************

MLPotential is an engine used by the AMS driver. While the specific
options for the MLPotential engine are described in this manual, the
definition of the system, the selection of the task and certain
(potential-energy-surface-related) properties are documented in the
AMS driver's manual.

On this page, you will find useful links to the relevant sections of
the AMS driver's Manual.


Geometry, System definition
===========================

The definition of the system, i.e. the atom types and atomic
coordinates (and optionally, the lattice vectors and atomic masses for
isotopes) are part of the AMS driver input. See the System definition
section of the AMS manual.

Note:

  The MLPotential engine currently only supports 0D (molecules) and 3D
  (bulk) systems.


Tasks: exploring the PES
========================

The job of the AMS driver is to handle all changes in the simulated
system's geometry, e.g. during a geometry optimization or molecular
dynamics calculation, using energy and forces calculated by the
engine.

These are the tasks available in the AMS driver:

* GCMC (Grand Canonical Monte Carlo)

* Geometry Optimization

* IRC (Intrinsic Reaction Coordinate)

* Molecular Dynamics

* NEB (Nudged Elastic Band)

* PESScan (Potential Energy Surface Scan, including linear transit)

* Single Point

* Transition State Search

* Vibrational Analysis


Properties in the AMS driver
============================

The following properties can be requested from the MLPotential engine
in the AMS driver's input:

* Elastic tensor

* Hessian

* Nuclear gradients (forces)

* Normal modes

* PES point character

* Phonons

* Stress tensor

* Thermodynamic properties
