Journal of Physics Condensed Matter· 2017Q2
The atomic simulation environment—a Python library for working with atoms
- 4,620citations
- Q2SCImago
- 2017year
Short summary
The Atomic Simulation Environment (ASE) is a Python library that streamlines setting up, controlling, and analyzing atomistic simulations.
AI-generated from the title and abstract; the full text is not read.
Key points
- ASE is a Python library for scripting atomistic simulations.
- It uses Python and NumPy for complex calculation sequences.
- ASE offers a uniform interface to external electronic structure codes and force fields.
- It includes modules for standard simulation tasks like structure optimization and molecular dynamics.
AI-generated from the title and abstract; the full text is not read.
Abstract
The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple 'for-loop' construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.
The authors' abstract, as published at the source. Journal of Physics Condensed Matter, 2017 · DOI ↗
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Field: Materials Chemistry
Materials ChemistryMaterials Science