The atomic simulation environment-a Python library for working with atoms.

By Ask Hjorth Larsen, Jens Jørgen Mortensen, J. Blomqvist, I. Castelli, R. Christensen, M. Dulak, J. Friis, M. Groves, Bjørk Hammer, Cory Hargus and 24 more. Journal of Physics: Condensed Matter, 2017

3,264 citations recorded by the source corpus.

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.

Subfields: Biomedical Engineering, Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/433d14e40f0d5362df4016270ba97e13371bc42a

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Citations in the corpus

sumo: Command-line tools for plotting and analysis of periodic *ab initio* calculations (2018, methodology): “, 2013) and Atomic Simulation Environment (ase) (Larsen et al., 2017), provide powerful interfaces for plotting and data analysis but require the user to be proficient in Python to use effectively.”
DScribe: Library of Descriptors for Machine Learning in Materials Science (2019, methodology): “ structure We use python as the default interfacing language through which the user interacts with the library. This decision was motivated by the existence of various python libraries, including ase [56], pymatgen [57] and quippy [58], that supply tools for creating, reading, writing and manipulati”
Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows (2017, neutral): “Future work may develop more graphical presentations of the results, e.g., crystal structure representations as is implemented in ase-db [33].”