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

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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.

View/builder

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

Workflow

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

Calculator

    • SIESTA (DFT-LCAO).
    • 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.

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