ASAP (Atomistic Simulation Advanced Platform) is a platform for materials modelling using ab-initio methods.

ASAP consists in powerful structure builder, flexible workflows, local and remote calculations control, and a number modules to perform the outcome results analysis.

ASAP uses the SIESTA code (Spanish Initiative for Electronic Simulations with Thousands of Atoms) as a solver, deriving energies and forces from ab initio calculation. As the SIESTA code is based on the use localised basis set, this gives a strong advantage over plane wave codes such as:

  • High performance in dealing with large systems (>1000 atoms).
  • Excellent productivity for finite systems (slabs, interfaces, molecules).
  • Improved Linear Scaling performance for open-gap systems.
  • High flexibility to define the level of accuracy that allows a user to tune the required calculation time.

ASAP makes the complex easy.

Request the trial version of ASAP.

Structure builder

ASAP structure builder is a powerful tool to construct and manipulate studied systems.

    • Extended built-in library of molecular geometries
    • Extended system builder for:
      • Solids
      • Surfaces with custom section plane 
      • Nano-tubes
    • Crystals by Wyckoff positions*
    • Nanoparticle builder (Wulff-construction)*

*Coming soon.

ASAP makes structure format conversion that can be read by the calculator.


ASAP workflows are designed to guide the user to performed complex tasks.

    • Geometry optimisation for molecules and solids
    • Lattice optimisation for generic extended systems 
    • Unit cell volume optimisation
    • Ab-initio molecular dynamics with micro-canonical and canonical ensembles
    • Transition state search using Nudged Elastic Band (NEB) method
    • Phonons density of states and band structure
    • Vibrational modes

Analysis tools and Features:

    • Band structure plot implemented for both for phonons and electrons
    • Visualisation of the Brillouin zone
    • Electronic density of states
    • Flexible analysis of partial density of states defined by atoms, chemical species, spin or angular momentum (l, m)
    • Possibility to manually handle the positions of atoms
    • Editing of the atomic magnetic moments for the collinear and non-collinear spins
    • Customisable atomic masses
    • Customisation of the input file
    • Automated error-checker of SIESTA fdf input file
    • Static SIESTA binaries compiled for Linux, MacOS, Windows
    • Detailed manual
    • Units conversion for energy, length, force, time and mass

Do you have a question?

Contact us. SIMUNE Team is happy to hear from you.

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