The atomic simulation environment—a Python library for working with atoms
Среда атомного моделирования — библиотека Python для работы с атомами
2017-03-21
SCID: 54.1/9akum6w6
Discuss with AI
ASEAtomic Simulation EnvironmentNumPyPythonnudged elastic band
Figures from the paper
Abstract (AI)
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.
Key Findings
1
ASE is a Python package designed to set up, steer, and analyze atomistic simulations using fully scripted tasks.
2
ASE leverages Python and NumPy to enable complex simulation workflows, including sequences of calculations via simple for-loops.
3
ASE provides higher-level modules for standard tasks: structure optimization, molecular dynamics, handling constraints, and nudged elastic band calculations.
4
Energy, forces, stresses, and other quantities are computed through uniform interfaces to many external electronic structure codes and force fields.
Research Object
The Atomic Simulation Environment (ASE) Python library for setting up, steering, and analyzing atomistic simulations
Research Subject
Providing a programmable, uniform interface and modules to perform and automate atomistic simulation tasks (energy/force/stress calculations via external calculators, structure optimization, molecular dynamics, constraints handling, nudged elastic band calculations)
Publication Details
Publication Date
2017-03-21
Journal
Publisher
ISSN
Open access PDF
Access Type
Author Information
Download PDF
Subscribe to digest