| Official site | https://ase-lib.org/ |
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| Openness | ★★★ |
| License |
GNU Lesser General Public License with some more detailed information on https://ase-lib.org/development/licenseinfo.html |
| Core Developers |
The project is coordinated by the Center for Atomic-scale Materials Design (CAMD) at the Technical University of Denmark (DTU). Key contributors include:
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| Availability |
System Requirements
OS: Linux, macOS, Windows. Software Requirements:
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| Related Papers |
The standard reference for ASE: Ask Hjorth Larsen, Jens Jørgen Mortensen, Jakob Blomqvist, Ivano E. Castelli, Rune Christensen, Marcin Dułak, Jesper Friis, Michael N. Groves, Bjørk Hammer, Cory Hargus, Eric D. Hermes, Paul C. Jennings, Peter Bjerre Jensen, James Kermode, John R. Kitchin, Esben Leonhard Kolsbjerg, Joseph Kubal, Kristen Kaasbjerg, Steen Lysgaard, Jón Bergmann Maronsson, Tristan Maxson, Thomas Olsen, Lars Pastewka, Andrew Peterson, Carsten Rostgaard, Jakob Schiøtz, Ole Schütt, Mikkel Strange, Kristian S. Thygesen, Tejs Vegge, Lasse Vilhelmsen, Michael Walter, Zhenhua Zeng, Karsten Wedel Jacobsen The Atomic Simulation Environment—A Python library for working with atoms J. Phys.: Condens. Matter Vol. 29 273002, 2017 An older paper corresponding to an early version of ASE is: S. R. Bahn and K. W. Jacobsen
An object-oriented scripting interface to a legacy electronic structure code
Comput. Sci. Eng., Vol. 4, 56-66, 2002
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| Related Sites |
Related Apps
External Calculators: Many external calculators can be used with ASE, including GPAW, Abinit, Vasp, Siesta, Quantum ESPRESSO, Asap, LAMMPS and many more, see Supported calculators for the full list. Dependencies: Basic requirements incluedes Python (3.9 or newer), NumPy (base N-dimensional array package), SciPy (library for scientific computing), and Matplotlib (plotting). |
| Forum | https://matsci.org/c/ase/36 |
ASE
The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing, and analyzing atomistic simulations. It functions as a flexible front-end that provides a uniform interface to many external electronic structure codes (calculators), such as GPAW, VASP, and Quantum ESPRESSO. The environment allows users to fully script tasks in Python, enabling complex simulation workflows, geometry optimizations, and molecular dynamics. It is developed primarily at the Technical University of Denmark (DTU) and is freely available under the GNU LGPL license.
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