ASAP

ASAP makes the complex easy simplifing your use of different atomistic simulation software packages. ASAP is a software to perform professional atomistic simulations and it is composed of a set of tools and modules developed around different software engines, to facilitate their use for academical and industrial users.

The software

ASAP-Pro (Atomistic Simulation Advanced Platform) incorporates specific modules designed to automate the workflow involved when addressing common problems in industry by computational simulations.

Innovative computer simulations aimed to model new materials and tackle industrial challenges need to pass through differences phases in order to define the structure, target the physical properties of interest and analyse the collected results. ASAP-Pro guides the user through all these necessary steps.

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 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.

Project

The target the physical properties can be set in the project section. You can run a specific type of simulation taylored on your needs.

You can run:

    • Single-point calculation.
    • Equation of State calculation.
    • Geometry relaxation.
    • Nudged Elastic Bnad (NEB)
    • Vibration calculation
    • Phonon calculation*
    • Ab-initio Molecular Dynamics (AIMD)*

*Functionalities under development.

It will guide you through the steps to undertake in order to calculate the selected type of calculation.

Input Builder

ASAP – Input Builder automatizes the required tasks needed to prepare input file.

When choosing SIESTA calculator the ASAP generates automatically the proper SIESTA fdf input file. The user has to chose the parameters through an interface…

Without ASAP, the SIESTA user must:

    • Know the keywords controlling the approximations used by SIESTA
    • Optimize the specific parameters that define the SIESTA calculation
    • Manually create an error-free input file. An error-free input file is the user responsibility. Only minimal checks are done by SIESTA (e.g. “atoms too close”)

The Input Builder also contains an assortment of tools designed to facilitate the preparation (Smart fdf) and validation (fdf check) of the SIESTA input file. It also contains a set of scripts for automatising the optimization of SIESTA input parameters (Convergence tools).

Runner

ASAP – Runner helps to submit a calculation on the local machine as well as on a remote server:

    • Sent calculations from ASAP to server
    • Monitor the calculations
    • Transfer of results from the server to ASAP

ASAP – Server is adapted to be functional in both scenarios as well as for cloud computing*.

*Functionalities under development.

Analysis Tool

ASAP – Analysis Tool automatizes post-processing tasks needed to analyse and visualize electronic material properties from the output files.

Set of tools included in ASAP – Analysis Tool:

    • Energy (forces) convergence
    • Band Structure (& fatbands)
    • Band unfolding
    • Molecular Orbitals; HOMO and LUMO visualization
    • Wannier functions
    • Charge Density
    • Density of States (total and projected)
    • Crystal Orbital Overlap Population (COOP) & Crystal Orbital Hamilton Population (COHP)
    • Local Density of States (LDOS)
    • Effective mass calculation
    • Vibrational modes

ASAP’s packages

ASAP Packages are sets of tools and modules designed to work together to provide a comprehensive study of an industrial problem or application.

    • Catalysis package
    • Coating package

Packages are still under development. Release date to be defined.

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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