ASE Engine Manual 2025.2

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

• PDF version of the ASE Manual

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

• Index