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

ASAP is devoted to creation, steering and analysis of atomistic calculations. It includes powerful structure builder, several algorithmic workflows, local and remote calculations control, and comprehensive tools for results analysis.

New in ASAP 2023.0: Automated workflow for electronic Transport calculations with NEGF formalism using TranSIESTA: 

    • Device builder and visualiser.
    • Geometry relaxation.
    • Bloch expansion of the electrodes.
    • Full control of integration contours.
    • Transport post-processing restart.
    • Charge correction.
    • Powerful remote tasks control widget. Password-based authentication for remote connections with Paramiko.
    • Extended analysis for Molecular dynamics (MSD, RMSD, diffusion coefficient auto-correlation functions).
    • Visualization of density iso-surfaces.

ASAP’s features

    • Cross Platform performance: ASAP can operate at Linux, Mac, Windows operating systems.
    • Ready to use: ASAP is supplied as a ready-to-use package with all necessary libraries and solvers.
    • Interactive GUI: Widgets for visualisation, analysis of results.
    • Local and remote control run: Flexible set, data acquisition from remote HPC facility.
    • Automated Convergence tools (BZ sampling, mesh cutoff)
    • Powerful solvers: EMT, SIESTA, TranSIESTA.
    • Several workflows for material modelling: Single Point, Geometry Optimisation, NEB, MD, Phonons and vibrations, Optical response, Electronic Transport calculations, Fitting interaction potentials with analytic functions.
    • Advanced features: Structure builder, robust solver, complete analysis widgets.

Request a trial version of ASAP.

Structure builder

ASAP structure builder is a powerful instrument to construct, visualise and manipulate studied systems.

    • Creation of molecular structures using the  built-in molecule database
    • Nanoparticle builder 
    • Build most common crystal structures
    • Build supercell slabs with custom cut
    • Import pre-existing structures from a wide variety of file-formats
    • Export created structures in a broad variety of formats
    • Manipulate structures: Add, delete and modify atoms and structures, merge structures, edit cell parameters.
    • Measurement of geometric quantities: Bond lengths, distances, angles
    • Dynamic visualisation: Rotation and translation


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

    • Single-point calculations
    • Geometry optimisation
    • Molecular Dynamics
    • Equation Of State
    • Nudged Elastic Band
    • Interfacial Energy Tool
    • Interaction Energy
    • Optical response
    • Vibrations
    • Phonons
    • Convergence Tools: Mesh cutoff, BZ sampling
    • Local Density of States
    • Electronic transport

Request a trial version of ASAP.

Analysis tools and Features:

Electronics properties:

    • Fermi energy
    • Density Of States (DOS)
    • Partial Density of States (PDOS)
    • Band structure visualisation
    • Edit band path
    • Single-particle energies: HOMO, LUMO
    • Projected molecular orbitals visualisation (LDOS)
    • Charge analysis
    • Cube files creation for visualisation
    • Interaction energy with and without the counterpoise correction

Thermodynamics properties:

    • Equation of state
    • Equilibrium volume
    • Bulk modulus

Geometry evolution:

    • Energy series
    • Visualisation of final optimised geometry
    • Visualisation of geometry optimisation steps

Chemical reactions:

    • Reaction path calculations
    • Visualisation of the reaction path
    • Transition states search
    • Reaction and activation energies
    • Vibration frequencies at the transition state

Phonons and vibrations:

    • Density of vibrational modes
    • Zero-Point Energy correction (ZPE)
    • Phonon band structure and density of states
    • Edit band path
    • 3D Visualisation of molecular vibrations

Molecular Dynamics (MD) algorithms:

    • NVE and NPT (ASE)

Analysis of MD results as time series:

    • Kinetic energy
    • Potential energy
    • Pressure
    • Temperature
    • Total energy
    • Radial Distribution Function (RDF) 
    • Visualisation of MD structure evolution during the MD run.

Electronic transport:

    • Automated workflow for electronic Transport calculations with NEGF formalism implemented in TranSIESTA
    • Device builder for construction of various shape & cross-section electrodes, buffer and scattering regions
    • Visualization and control of device parameters for applicability of NEGF formalism
    • Flexible contour parameters
    • Variable voltage
    • Transport Post-processing workflow
    • Visualization of electrodes and final device
    • Transmission function
    • Electrode bulk transmission
    • I-V characteristics
    • Spin transport

White paper – Electronics

White paper – Catalytic applications

White paper – BioTech Applications

How to cite or acknowledge the use of ASAP?

If you are preparing an article using ASAP, please include the following acknowledgment in your manuscript:

“These studies were performed using some results obtained with the ASAP-XXXX.YY (Atomistic Simulation Advanced Platform), F. Marchesin, P. Koval,Y. Pouillon, I. Lebedeva, A. García, M. García-Mota, A. Kimmel “Atomistic Simulation Advanced Platform (ASAP) for materials modelling with ab initio methods”, Psi-k conference 2022, Lausanne (Switzerland), abstract book.”

Here XXXX.YY is the version number, for example, ASAP-2022.3.

Do you have a question?

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