ASE
Atomic Simulation Environment
Computing Applications (HPC) LGPL-2.1 (Free)
About
A set of tools for setting up, manipulating, running, visualizing, and analyzing atomistic simulations. It interfaces with many external electronic structure codes (calculators) like VASP, GPAW, Quantum ESPRESSO, and neural network potentials.
Key Features
- Calculators: VASP, GPAW, QE, ORCA, xTB
- Structure: Atoms object, ase.io readers
- Optimization: BFGS, FIRE, LBFGS
- Visualization: ase.visualize, GUI
Citation
Larsen, A.H. et al. The Atomic Simulation Environment – A Python library for working with atoms. J. Phys.: Condens. Matter 29, 273002 (2017). DOI:10.1088/1361-648X/aa680e
Frequently Asked Questions
What is ASE?
ASE is a computing applications (hpc) application available in the Paramus App Store. A set of tools for setting up, manipulating, running, visualizing, and analyzing atomistic simulations. It interfaces with many external electronic structure codes (calculators) like VASP, GPAW, Quantum ESPRESSO, and neural network potentials.
Is ASE free to use?
Yes. ASE is distributed under the LGPL-2.1 (Free) license and is available at no cost through the Paramus App Store.
How do I install ASE?
ASE is installed through Paramus Chemistry OS, an on-premise Windows platform for computational chemistry. Open the Paramus App Store in your local installation and select ASE for one-click deployment.
What are the key features of ASE?
Key features of ASE include: Calculators: VASP, GPAW, QE, ORCA, xTB; Structure: Atoms object, ase.io readers; Optimization: BFGS, FIRE, LBFGS; Visualization: ase.visualize, GUI.
What type of application is ASE?
ASE belongs to the “Computing Applications (HPC)” category in the Paramus App Store. It runs on Paramus Chemistry OS and can also be accessed through Paramus Cloud for supported workflows.
What platform does ASE run on?
ASE runs on Paramus Chemistry OS, a Windows-based on-premise platform that provides local compute power for demanding simulations. It requires a Paramus OS installation with appropriate hardware resources.
Can ASE be automated or integrated with AI workflows?
Yes. ASE is available as part of the Paramus ecosystem which supports MCP (Model Context Protocol) tools for AI-driven automation. This enables integration with large language models and automated research pipelines.
How should I cite ASE in publications?
The recommended citation for ASE is: Larsen, A.H. et al. The Atomic Simulation Environment – A Python library for working with atoms. J. Phys.: Condens. Matter 29, 273002 (2017). DOI:10.1088/1361-648X/aa680e