Atomic Simulation Environment

The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations. The code is freely available under the GNU LGPL license.

ASE provides interfaces to different codes through Calculators which are used together with the central Atoms object and the many available algorithms in ASE.

>>> # Example: structure optimization of hydrogen molecule
>>> from ase import Atoms
>>> from ase.optimize import BFGS
>>> from ase.calculators.nwchem import NWChem
>>> from ase.io import write
>>> h2 = Atoms('H2',
...            positions=[[0, 0, 0],
...                       [0, 0, 0.7]])
>>> h2.calc = NWChem(xc='PBE')
>>> opt = BFGS(h2)
>>> opt.run(fmax=0.02)
BFGS:   0  19:10:49    -31.435229     2.2691
BFGS:   1  19:10:50    -31.490773     0.3740
BFGS:   2  19:10:50    -31.492791     0.0630
BFGS:   3  19:10:51    -31.492848     0.0023
>>> write('H2.xyz', h2)
>>> h2.get_potential_energy()
-31.492847800329216

Supported Calculators

abinit
Asap
Atomistica
BigDFT
CASTEP
CP2K
CRYSTAL
deMon
dftb
dftd4
DFTK
elk
exciting
EMT
fhi-aims
fleur
gamess_us
gpaw
gromacs
hotbit
jdftx
kim
lammps
nwchem
octopus
onetep
openmx
plumed
psi4
qchem
q_espresso
siesta
turbomole
vasp
xtb
orca
	ACE-Molecule
	ACE-Molecule
	amber
	DMol³
	Gaussian
	Grimme DFT-D3
	gulp
	Mopac
	qmmm
	tip3p
	~deMon-Nano

Reference publication on ASE

News

• ASE version 3.22.0 released (24 June 2021).

• ASE version 3.21.1 released (24 January 2021).

• ASE version 3.21.0 released (18 January 2021).

• New bugfix releases 3.20.1 and 3.19.3 (11 August 2020).

• ASE version 3.20.0 released (8 August 2020).

• ASE version 3.19.2 released (22 July 2020).

• ASE version 3.19.1 released (4 April 2020).

• ASE version 3.19.0 released (16 December 2019).

• ASE version 3.18.2 released (15 December 2019).

• First ASE Workshop held at Chalmers University of Technology, Gothenburg, Sweden, November 19-22, 2019 (15 December 2019).

• ASE version 3.18.1 released (20 September 2019).

• ASE version 3.18.0 released (19 July 2019).

• ASE version 3.17.0 released (12 November 2018).

• ASE version 3.16.2 released (5 June 2018).

• ASE version 3.16.0 released (21 March 2018).

• ASE version 3.15.0 released (28 September 2017).

• Bugfix release: ASE version 3.14.1 (28 June 2017).

• ASE version 3.14.0 released (20 June 2017).

• Reference paper in J. Phys. Condens. Matter: The Atomic Simulation Environment | A Python library for working with atoms (7 June 2017).

• ASE version 3.13.0 released (7 February 2017).

• Psi-k Scientific Highlight Of The Month: The Atomic Simulation Environment | A Python library for working with atoms (20 January 2017).

• ASE version 3.12.0 released (24 October 2016).

• ASE version 3.11.0 released (10 May 2016).

• ASE version 3.10.0 released (17 March 2016).

• Web-page now uses the Read the Docs Sphinx Theme (20 February 2016).

• The source code is now on https://gitlab.com/ase/ase (18 September 2015).

• ASE version 3.9.1 released (21 Juli 2015).

• ASE version 3.9.0 released (28 May 2015).

• ASE version 3.8.0 released (22 October 2013).

• ASE version 3.7.0 released (13 May 2013).

• ASE version 3.6.0 released (24 February 2012).

• Bugfix release: ASE version 3.5.1 (24 May 2011).

• ASE version 3.5.0 released (13 April 2011).

• ASE version 3.4.1 released (11 August 2010).

• ASE version 3.4 released (23 April 2010).

• ASE version 3.3 released (11 January 2010).

• ASE version 3.2 released (4 September 2009).

• ASE has reached revision 1000 (16 July 2009).

• ASE version 3.1.0 released (27 March 2009).

• Improved ase.vibrations module: More accurate and possibility to calculate Infrared intensities (13 March 2009).

• ASE version 3.0.0 released (13 November 2008).

• Asap version 3.0.2 released (15 October 2008).

• An experimental abinit interface released (9 June 2008).

• Thursday April 24 will be ASE documentation-day. Ten people from CAMd/Cinf will do a “doc-sprint” from 9 to 16. (17 Apr 2008)

• The new ASE-3.0 Sphinx page is now up and running! (2 Apr 2008)

• A beta version of the new ASE-3.0 will be used for the electronic structure course at CAMd. (10 Jan 2008)

Contents

• About
• Installation
  • Requirements
  • Installation using system package managers
    • Linux
    • Max OSX (Homebrew)
  • Installation using pip
  • Installation from source
  • Environment variables
  • Test your installation
• Getting started
  • Introduction: Nitrogen on copper
    • Atoms
    • Adding calculator
    • Structure relaxation
    • Input-output
    • Visualization
      • Molecular dynamics
  • Atoms and calculators
    • Python
    • Atoms
    • Calculators
    • Binding curve
    • Solutions
  • External calculators
    • Setting up an external calculator with ASE
    • Setting up
    • Your first run
  • Manipulating atoms
    • Ag adatom on Ni slab
    • Interface building
  • Structure optimization: H₂O
    • Optimizers
    • G2 molecule dataset
    • Use another calculator
    • Appendix: Communication between calculators and codes
    • Solutions
  • Crystals and band structure
    • Setting up bulk structures
    • Bulk calculation
    • Density of states
    • Band structure
    • Equation of state
    • Complex crystals and cell optimisation
    • Solutions
  • Nanoparticle
    • Build and optimise nanoparticle
    • Ground state
    • Density of states
    • Solutions
• Tutorials
  • Python
  • ASE
    • Basic property calculations
      • Atomization energy
      • Equation of state (EOS)
      • Finding lattice constants using EOS and the stress tensor
        • HCP
          • Analysis
        • Using the stress tensor
    • Surface adsorption
      • Surface adsorption study using the ASE database
        • Bulk
        • Adsorbates
        • Reference energies
        • Analysis
    • Global optimization
      • Constrained minima hopping (global optimization)
      • Optimization with a Genetic Algorithm
        • A Brief Overview of the Implementation
        • A Basic Example
        • Running the GA in Parallel
          • Relaxations in Parallel on the Same Computer
        • Running the GA together with a queing system
        • Parameterising the GA search for structure screening
      • Genetic algorithm Search for stable FCC alloys
        • Basic outline of the search
        • Setting up reference database
        • Initial population
        • Run the algorithm
        • Extending the algorithm
          • Extra mutation operators
          • Prevent identical calculations from being performed
          • Reuse of calculations between algorithm runs
      • Determination of convex hull with a genetic algorithm
        • Outline of the GA run
          • Initial population
          • Run the algorithm
        • Customization of the algorithm
          • Exact duplicate identification
          • Symmetric duplicate identification
          • Problem specific mutation operators
      • Genetic algorithm search for bulk crystal structures
        • Initial population
        • Run the GA search
          • Typical bulk GA operators
          • Useful helper functions
      • Genetic algorithm search for molecular crystal structures
        • Initial population
        • Run the GA search
    • Calculating diffusion/dissociation properties
      • Surface diffusion energy barriers using the Nudged Elastic Band (NEB) method
        • Restarting NEB
        • Parallelizing over images with MPI
      • Surface diffusion energy barriers using ASE constraints
      • Dissociation of a molecule using the NEB method
      • Image Dependent Pair Potential for improved interpolation of NEB initial guess
        • Example 1: Ethane
        • Example 2: N diffusion over a step edge
      • Self-diffusion on the Al(110) surface using the NEB and Dimer method
    • ASE database
      • Introduction to ASE databases
        • Setting up a database
        • Inspecting a database
        • Opening a database in Python
        • Write new entries to a database using Python
        • Adding data to existing database
        • Browsing data
        • Adsorbates on metals
        • Solutions
    • Surface adsorption
      • Surface adsorption study using the ASE database
        • Bulk
        • Adsorbates
        • Reference energies
        • Analysis
    • Molecular Dynamics
      • Molecular dynamics
        • Constant temperature MD
        • Isolated particle MD
      • Equilibrating a TIPnP Water Box
      • Equilibrating an MD box of acetonitrile
    • Uncategorized
      • Tools for defect calculations
        • Supercell creation
          • Background
          • Algorithm for finding optimal supercell shapes
          • Implementation of algorithm
          • Generation of supercell
      • ASE for QM/MM Simulations
        • Electrostatic Embedding QM/MM
        • LJInteractionsGeneral - For More Intricate Systems
        • EIQMMM And Charged Systems - Counterions
          • Other tips:
      • Dimensionality analysis
      • Calculating Delta-values
      • Partly occupied Wannier Functions
      • Molecular vibrations
  • Further reading
  • Videos
• Modules
  • The Atoms object
    • Working with the array methods of Atoms objects
    • Unit cell and boundary conditions
    • Special attributes
    • Adding a calculator
    • List-methods
    • Other methods
    • List of all Methods
  • The Cell object
  • Units
    • Changing the CODATA version
  • File input and output
    • Examples
    • Adding a new file-format to ASE
  • Building things
    • Surfaces
      • Common surfaces
        • Example
        • Utility functions for setting up surfaces
          • The following functions are provided
          • Create root cuts of surfaces
        • Adding adsorbates
      • Create specific non-common surfaces
        • Example
    • Tools for building things
    • Separation of structures
    • Molecules
    • Common bulk crystals
    • Nanotubes
    • Graphene nanoribbons
    • Attaching structures
  • Equation of state
  • Chemical formula type
  • Chemical symbols
  • Collections
    • S22 database of weakly interacting dimers and complexes
    • DeltaCodesDFT
    • G2 neutral test set of molecules
  • The data module
    • Atomic data
      • How to extract isotope data from NIST
    • Molecular data
    • S22, s26, and s22x5 data
  • Structure optimization
    • Local optimization
      • BFGS
      • LBFGS
      • GPMin
      • FIRE
      • MDMin
      • SciPy optimizers
      • BFGSLineSearch
      • Pyberny
    • Preconditioned optimizers
    • Global optimization
      • Basin hopping
      • Minima hopping
  • Molecular dynamics
    • Choosing the time step
    • File output
    • Logging
    • Constant NVE simulations (the microcanonical ensemble)
      • Velocity Verlet dynamics
    • Constant NVT simulations (the canonical ensemble)
      • Langevin dynamics
      • Andersen dynamics
      • Nosé-Hoover dynamics
      • Berendsen NVT dynamics
    • Constant NPT simulations (the isothermal-isobaric ensemble)
      • Berendsen NPT dynamics
      • Contour Exploration
    • Velocity distributions
    • Post-simulation Analysis
  • Constraints
    • The FixAtoms class
    • The FixBondLength class
    • The FixBondLengths class
    • The FixLinearTriatomic class
    • The FixedLine class
    • The FixedPlane class
    • The FixedMode class
    • The FixCom class
    • The Hookean class
    • The ExternalForce class
    • The FixInternals class
    • Combining constraints
    • Making your own constraint class
    • The Filter class
    • The UnitCellFilter class
    • The StrainFilter class
    • The ExpCellFilter class
    • The FixSymmetry class
  • Using the spacegroup subpackage
    • Examples of setting up bulk structures
      • Aluminium (fcc)
      • Iron (bcc)
      • Magnesium (hcp)
      • Diamond
      • Sodium chloride
      • Rutile
      • CoSb3 skutterudite
    • The Spacegroup class
    • Getting a reduced atomic basis
  • Building neighbor-lists
    • API
  • Geometry tools
    • Analysis tools
  • A database for atoms
    • What’s in the database?
    • ase db
      • Querying
    • Integration with other parts of ASE
    • Browse database with your web-browser
    • Python Interface
      • Description of a row
      • Extracting Atoms objects from the database
      • Add additional data
      • Row objects
      • Writing and updating many rows efficiently
      • Writing rows in parallel
      • More details
      • Metadata
      • External Tables
    • Running a PostgreSQL server
    • Running a MySQL server
  • Nudged elastic band
    • The NEB class
    • Interpolation
    • Trajectories
    • Restarting
    • Climbing image
    • Scaled and dynamic optimizations
    • Parallelization over images
    • Using Shared Calculators
    • Analysis of output
    • AutoNEB
  • Genetic Algorithm
    • Optimization with a Genetic Algorithm
      • A Brief Overview of the Implementation
      • A Basic Example
      • Running the GA in Parallel
        • Relaxations in Parallel on the Same Computer
      • Running the GA together with a queing system
      • Parameterising the GA search for structure screening
    • Determination of convex hull with a genetic algorithm
      • Outline of the GA run
        • Initial population
        • Run the algorithm
      • Customization of the algorithm
        • Exact duplicate identification
        • Symmetric duplicate identification
        • Problem specific mutation operators
    • Genetic algorithm Search for stable FCC alloys
      • Basic outline of the search
      • Setting up reference database
      • Initial population
      • Run the algorithm
      • Extending the algorithm
        • Extra mutation operators
        • Prevent identical calculations from being performed
        • Reuse of calculations between algorithm runs
    • Genetic algorithm search for bulk crystal structures
      • Initial population
      • Run the GA search
        • Typical bulk GA operators
        • Useful helper functions
    • Genetic algorithm search for molecular crystal structures
      • Initial population
      • Run the GA search
  • ASE’s GUI
    • ase-gui basics and command line options
      • General use
      • Files
      • Selecting part of a trajectory
      • Writing files
      • Interactive use
      • NEB calculations
      • Plotting data from the command line
      • Defaults
      • High contrast settings
    • Edit
      • Add atoms
      • Modify
    • View
      • Repeat
      • Rotate
      • Colors
      • Settings
    • Tools
      • Graphs
      • Movie
      • Constraints
      • Render scene
      • Move atoms
    • Setup
    • Calculate
      • Set calculator
      • Energy and forces
      • Energy minimization
  • Bravais lattices
  • General crystal structures and surfaces
    • Example
    • Available crystal lattices
    • Usage
    • Defining new lattices
      • Lattices with more than one element
  • Nanoparticles and clusters
    • Examples
      • Layer specification
      • Wulff construction
    • Creating a nanoparticle
      • Possible crystal structures
  • Visualization
    • Viewer for Jupyter notebooks
    • Plotting iso-surfaces with Mayavi
    • Matplotlib
  • Calculators
    • Supported calculators
    • Calculator keywords
      • EAM
        • Introduction
        • Theory
        • Running the Calculator
        • Arguments
        • Additional parameters for writing potential files
        • Special features
        • Notes/Issues
        • Example:
      • Pure Python EMT calculator
      • ABINIT
        • Introduction
        • Environment variables
        • ABINIT Calculator
        • Pseudopotentials
      • Amber
        • Introduction
        • Water example
      • CASTEP
        • Introduction
        • Getting Started:
        • Running the Calculator
        • Arguments:
        • Additional Settings
        • Special features:
        • Notes/Issues:
        • Example:
      • CP2K
      • CRYSTAL14
        • Introduction
        • Environment variables
        • CRYSTAL Calculator (a FileIOCalculator)
        • Exchange-correlation functionals
        • Setups
        • Spin-polarized calculation
        • Brillouin-zone sampling
        • Reading an external wave function
        • Code related keywords
      • Demon
      • deMon-Nano
        • Environment variables
        • deMon-Nano Calculator (a FileIOCalculator)
        • Example: Geometry Optimization with ASE
      • DFTB+
        • Introduction
        • Environment variables
        • Parameters
        • Examples
          • Geometry optimization by ASE
          • Geometry optimization by DFTB+
          • NVE-MD followed by NVT-MD (both by DFTB+)
        • DFTB+ calculator class
      • DMol3
        • Environment variables
        • DMol3 Calculator
        • Example
        • File formats
      • Espresso
        • Setup
        • Parameters
        • Alternative Calculators
        • Espresso Calculator Class
      • exciting
        • Introduction
          • Constructor with Groundstate Keywords
          • Parameter Dictionary
        • Muffin Tin Radius
        • Exciting Calculator Class
      • FHI-aims
        • Introduction
        • Running the Calculator
        • List of keywords
        • Volumetric Data Output
        • Example
      • FLEUR
        • Introduction
        • Environment variables
        • FLEUR Calculator
        • Spin-polarized calculation
        • Utility functions
        • Examples
      • GAMESS-US
        • Setup
        • Examples
        • Parameters
      • Gaussian
        • Setup
        • Examples
        • Parameters
        • GaussianOptimizer and GaussianIRC
      • Gromacs
        • Introduction
        • Gromacs Calculator
        • Parameters
        • Environmental variables:
        • Example: MM-only geometry optimization of a histidine molecule
      • GULP
        • Instructions
        • Example
      • Communication with calculators over sockets
        • Introduction
        • Which codes can be used with socket I/O calculators?
        • How to use the ASE socket I/O interface
        • Run server and client manually
        • Module documentation
      • Jacapo - ASE python interface for Dacapo
      • KIM
        • Overview
        • Implementation
        • Advanced Usage
      • LAMMPS Calculators
      • LAMMPSrun
        • Introduction
        • Environment variables
        • LAMMPS Calculator
        • Example
        • Setting up an OPLS calculation
      • Mopac
      • NWChem
        • Setup
        • Examples
        • Parameters
      • Octopus
        • Introduction
        • Examples
          • Structure optimization
          • Periodic system
          • Time-dependent density functional theory
        • Additional information
          • Hints
          • Bugs and misbehaviour
      • ONETEP
        • Introduction
        • Environment variables
        • ONETEP Calculator
        • Species Definitions
        • Examples
      • OpenMX
        • Introduction
        • Environment variables
        • Keyword Arguments of OpenMX objects
        • Calculator parameters
        • Density of States
        • Methods of OpenMX objects
      • ORCA
        • Setup and usage
      • PLUMED
        • Introduction
        • Setup
      • psi4
        • Setup
        • Examples
        • Parallelization
        • Parameters
      • Q-Chem
        • Setup
        • Examples
      • SIESTA
        • Introduction
        • Environment variables
        • SIESTA Calculator
        • Extra FDF parameters
        • Example
        • Defining Custom Species
        • Pseudopotentials
        • Restarting from an old Calculation
        • Choosing the coordinate format
        • Siesta Calculator Class
        • Excited states calculations
        • Raman Calculations with SIESTA and PyNAO
        • Further Examples
        • Siesta lrtddft Class
        • Siesta RamanCalculatorInterface Calculator Class
      • TURBOMOLE
        • Setting up the environment
        • Using the calculator
          • Python interface
          • Command-line interface
        • Reading output
          • Properties
          • Metadata
          • Restart mode
          • Policies for files in the working directory
        • Parameters
        • Examples
          • Single-point energy calculation
          • Nudged elastic band calculation
          • Single-point gradient calculation of Au13-
          • Geometry optimization using TurbomoleOptimizer (recommended)
          • Geometry optimization and normal mode analysis for H2O
          • QMMM simulation
        • Deprecated, non-implemented and unsupported features
          • Deprecated but still accepted parameters
          • Not implemented parameters
          • Unsupported methods and features
      • VASP
        • Introduction
        • Environment variables
          • VASP execution
          • Pseudopotentials
        • VASP Calculator
        • Exchange-correlation functionals
        • Setups
        • Spin-polarized calculation
        • Brillouin-zone sampling
          • Single-parameter schemes
          • Three-parameter scheme
          • Explicitly listing the k-points
          • Band structure paths
        • LD(S)A+U
        • Restart old calculation
        • Storing the calculator state
        • Examples
          • Band structure with VASP
          • Density of States
      • QMMM
        • Explicit Interaction QMMM
        • Simple, subtractive QMMM calculations
        • Force-based QM/MM
      • Checkpointing
        • Manual checkpointing
        • Automatic checkpointing with the checkpoint calculator
      • Mixing Calculators
      • Logging Calculator
      • DFT-D3
        • Introduction
        • Examples
        • Additional information
          • Caveats
      • Other built-in calculators
        • TIP3P
        • TIP4P
        • Lennard-Jones
        • Morse
      • Stuff for testing things
      • ACE-Molecule
        • Setup
        • Parameters
  • Density Functional Theory
    • Brillouin zone sampling
      • Monkhorst-Pack
      • Special points in the Brillouin zone
        • Brillouin zone data
      • Brillouin zone data
      • Band path
      • Band structure
      • Interpolation
      • High symmetry paths
      • Chadi-Cohen
    • Maximally localized Wannier functions
      • Introduction
      • The Wannier class
    • Density of states
      • More details
    • Band gap
    • STM images
    • Bader Analysis
  • Vibration analysis
    • Vibrational modes
      • Old calculations
    • Infrared intensities
    • Resonant and non-resonant Raman spectra
      • 1. Finite difference calculations
        • 1a. Forces and excitations
        • 1b. More accurate forces
        • 1c. Overlaps
        • 2. Analysis of the results
          • Placzek
          • Albrecht
    • Evaluation of Franck-Condon factors
      • Franck-Condon factors in CH4
        • Forces
        • Vibrational properties
        • Huang-Rhys factors
        • Franck-Condon factors
  • Phonon calculations
    • Example
    • List of all Methods
  • Phase diagrams and Pourbaix diagrams
    • Pourbaix diagrams
  • Spectrum tools
    • Density of states collections
      • More details
    • Density of states data
      • More details
  • Thermochemistry
    • Ideal-gas limit
      • Example
    • Harmonic limit
    • Hindered translator / hindered rotor model
      • Example
    • Crystals
      • Example
    • Background
      • Ideal gas
      • Harmonic limit
      • Hindered translator / hindered rotor
      • Crystalline solid
  • Utillity functions and classes
    • X-ray scattering simulation
      • Theory
        • Units
      • Example
      • Further details
        • XrDebye class members
      • References
    • Symmetry equivalence checker
    • Symmetry analysis
    • Phonons
  • Parallel calculations
  • Dimer method
  • The Atom object
    • Getting an Atom from an Atoms object
  • Electron transport
  • QMMM
    • Explicit Interaction QMMM
    • Simple, subtractive QMMM calculations
    • Force-based QM/MM
  • Legacy functionality
• Command line tool
  • Help
  • Bash completion
  • Python -m tricks
• Tips and tricks
  • Atoms objects
    • Species
    • Indexing
    • Sorting
  • Trajectories
    • Append one trajectory to the end of another
  • Input/output
    • Convert from one format to another
• Gallery
  • Dissociation of oxygen on Pt(100)
  • Phase diagrams
  • Brillouin zones
  • Band-structure
  • Nudged elastic band calculations
  • Nanoparticle
  • Pretty pictures
  • Periodic table
• Release notes
  • Git master branch
  • Version 3.22.0
  • Version 3.21.1
  • Version 3.21.0
  • Version 3.20.1
  • Version 3.19.3
  • Version 3.20.0
  • Version 3.19.2
  • Version 3.19.1
  • Version 3.19.0
  • Version 3.18.2
  • Version 3.18.1
  • Version 3.18.0
  • Version 3.17.0
  • Version 3.16.2
  • Version 3.16.0
  • Version 3.15.0
  • Version 3.14.1
  • Version 3.14.0
  • Version 3.13.0
  • Version 3.12.0
  • Version 3.11.0
  • Version 3.10.0
  • Version 3.9.1
  • Version 3.9.0
  • Version 3.8.0
  • Version 3.7.0
  • Version 3.6.0
  • Version 3.5.1
  • Version 3.5.0
  • Version 3.4.1
• Contact
  • Mailing List
  • Chat
  • Forum
  • GitLab
• ASE ecosystem
• Development
  • How to contribute
    • GitLab repository
      • Proposed git workflow
      • Aliases
      • The first steps as a developer
      • Making changes
      • Adding corrections to be included in a merge request
      • Making small changes
      • Writing the commit message
    • Code review
  • Coding Conventions
    • General advice
    • Writing documentation in the code
    • Run flake8 on your code
    • Run autopep8.py on your code
  • Writing documentation
    • Installing Docutils and Sphinx
    • Using Sphinx
    • Extensions to Sphinx
    • Running Python code to create figures
    • reStructedText in emacs
  • Adding new calculators
    • Description of base-classes
      • The Calculator base-class
      • The FileIOCalculator class
  • Making movies
    • using recordmydesktop
    • using avconf to collect png files
  • New release
  • Testing the code
    • How to add a test
    • How to fail successfully
  • Bugs!
    • Bug report
    • Known bugs
  • License
    • Human-readable version
    • Legal version of the license
    • What happens when ASE Calculators are under another license?
  • Translate ASE
    • How to translate
    • Check and commit your translation
    • Maintaining translations
  • ASE enhancement proposals
    • Labels for atoms
      • Why?
      • Proposal
      • Examples
      • List-like objects
      • Atom objects
      • I/O
    • Calculator interface proposal
      • Behavior
      • Standards parameters
      • ABC calculator example
      • Implementation
      • Testing
• Frequently Asked Questions
  • ASE-GUI
    • How do I export images from a trajectory to png or pov files?
  • General
    • How should I cite ASE?
• ASE Workshop 2019
  • Program
  • Registration
  • Organizers