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Keyword: atomic simulation environment ×Clear all

2 claims from 1 paper

1. Computer Science › Computational Physics and Python Applications

   The atomic simulation environment—a Python library for working with atoms

   Larsen, Mortensen, Blomqvist et al. · Journal of Physics Condensed Matter · 2017

   The paper presents ASE, a Python package for setting up, running and analysing atomistic simulations, with scripted tasks and modules for standard jobs such as optimisation and molecular dynamics.

   Unchecked2 claims
   Show 2 claims

   1. UncheckedASE calculates energies, forces and stresses by connecting to many external electronic structure codes or force fields through one uniform interface.“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.”
   2. Unchecked“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.”