ASAP makes the complex easy by simplifying the use of different atomistic simulation software packages.

Request ASAP trial version

ASAP is robust and universal platform for modelling materials properties. It is composed of a set of tools and modules developed around different software engines in order to facilitate their use for academical and industrial users.

ASAP-PRO-20.03 includes a SIESTA calculator interface. Next versions will interface with other computational engines and incorporate codes with other functionalities or working in different scales than SIESTA.


    • Molecules from G2/97 and S22 test set.
    • Bulk.
    • Surfaces.


    • Single point energy calculation.
    • Structure Optimization.
    • Ab-initio MD (Molecular Dynamics).*
    •  NEB Calculation.
    • Equation Of State calculation (EOS).


    • ABINIT (DFT-PW).*

ASAP can provide:

    • System total and partial energies, Fermi energy and Kohn-Sham energies.
    • Atomic forces.
    • Relaxed geometry.
    • Energy (forces) convergence.
    • Equation Of State (EOS) curve.
    • Optimized cell parameters & bulk modulus.
    • Density of States (total and projected).
    • Reaction path analysis: Activation energy & reaction enthalpy.
    • Vibrational modes & vibrational modes density.
    • Phonon DOS and band structure.
    • Band Structure.
    • Fatbands.*
    • Band unfolding.*
    • LDOS.*
    • Molecular orbitals visualization.*
    • Charge Density.*
    • Crystal Orbital Overlap Population (COOP) & Crystal Orbital Hamilton Population (COHP).*
    • Local Density of States (LDOS).*
    • Effective mass.*

ASAP speeds up the whole simulation process thanks to its

    • Structure builder tool.
    • Project management widget.
    • Calculator interface widget.
    • Run utility to perform calculations on HPC machines.
    • Data analysis suite.

Atomistic simulations might be complex and involved a lot of tedious and difficult steps to get to the final result. ASAP

    • Helps the user to correctly run a material design simulation.
    • Guides the user throughout the simulation stages.
    • Guarantees a correct use of the simulation codes.

* Future releases

Structure builder

ASAP – Structure Builder facilitates the construction and manipulation of molecules, surfaces and bulk systems. It will reduce the invested user time in the preparation of any atomic structure.

You can build:

    • Molecules
    • Crystals by Symmetry
    • Surfaces
    • Crystals by Wyckoff positions*
    • Nanoparticle builder (Wulff-construction)*

and manipulate:

    • STM tips*
    • Molecules coupling (docking)*

*Functionalities under development.

ASAP will convert the structure in the format read by the calculator. All additional information that must be included in the input file are automatically added: type of element, number of species, and the atomic positions.

The tool is designed to comply with characteristics of usability, efficiency and simplicity.

Got a question?

We’d love to hear from you. We adjust our support to meet the user’s requirements and provide solutions according to their specific problem.

Contact Us