ASE Engine Manual 2026.1
************************

The ASE engine in the Amsterdam Modeling Suite can use Calculators
from the Atomic Simulation Environment (ASE).

**Table of Contents:**

* General, Quickstart, Usage

  * Quickstart guide

    * Quickstart with GUI

    * Quickstart with Python

    * Quickstart with command-line

  * Engine input

    * Calculator from Import

      * Example without arguments

      * Example with arguments

    * Calculator from Python file

      * Example without arguments

      * Example with arguments

    * Specifying arguments for the Calculator

    * Obtaining results from the Calculator

  * Specifying the capabilities of a Calculator

  * Troubleshooting

  * Parametrization with ParAMS

  * Support

  * Licensing

  * Changelog

    * AMS2026.1

    * AMS2025.1

    * AMS2024.1

    * AMS2023.1

  * References

* Examples

  * Overview of external methods/programs

  * AIMNet2

  * ALIGNN-FF

  * ANI (TorchANI)

  * CHGNet

  * CP2K

  * Custom

  * DeePMD-kit

  * DFTpy

  * EMT

  * FAIR-Chem

  * GPAW

  * gpu4pyscf

  * M3GNet

  * MACE

  * MatGL

  * MatterSim

  * NequIP

  * Open Catalyst Project

  * OpenKIM

  * ORB

  * psi4

  * PySCF

  * Quantum ESPRESSO

  * SO3LR

  * tblite

  * VASP

  * xTB (GFN2-xTB)

* Python envs.: amspython, conda, uv, ...

  * Set up a uv project for use with AMS

    * Get started with uv

    * Create a new uv project

    * Use the ASE calculator from a uv project in AMS

  * Set up a conda environment for use with AMS

    * Get started with conda or mamba

    * Couple conda to AMS: Step-by-step guide for Windows, Mac, Linux

    * Create a new conda environment

    * Install scm.amspipe and scm.external_engines into the conda
      environment

    * Set SCM_CONDA_PATH if conda is not on PATH

    * Use the ASE calculator from the conda environment in AMS

  * Use the current Python interpreter

  * Specify Python environment with an environment variable

* AMS driver's tasks and properties

  * Geometry, System definition

  * Tasks: exploring the PES

  * Properties in the AMS driver

* ASE input options

  * Engine ASE

* KF output files

  * Accessing KF files

  * Sections and variables on ase.rkf

    * AMSResults

    * BZcell(primitive cell)

    * DOS_Phonons

    * General

    * KFDefinitions

    * kspace(primitive cell)

    * Low Frequency Correction

    * Mobile Block Hessian

    * Molecule

    * MoleculeSuperCell

    * Other

    * phonon_curves

    * Phonons

    * Plot

    * Thermodynamics

    * Vibrations
