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.

  • Interactive GUI linked to powerful solvers: EMT, SIESTA, TranSIESTA, Quantum Espresso 
  • Ready to use: ASAP is supplied as a ready-to-use package with all necessary libraries and solvers
  • Cross Platform: Linux, Mac, Windows
  • Local and remote control run: Flexible set, data acquisition from remote HPC facility
  • Several workflows for material modelling: Single Point, Geometry Optimisation, Molecular Dynamics, Equation of State, Automated Convergence tools (BZ sampling, mesh cutoff), Nudged Elastic Band, Phonons and vibrations, Optical response, Electronic Transport calculations, Fitting interaction potentials with analytic functions. Batch jobs

View all the features available in our product lineup: ASAP Pro HTEP, ASAP Pro and ASAP Pro TS

Academic license












* It includes maintenance1 and standard technical support2 for the duration of the license.
** It includes maintenance1 and standard technical support2 for the first year. Starting from the second year, maintenance and support are provided upon a yearly fee of 750 Euros.

1 Maintenance includes software updates and bugfix.
2 Standard technical support (8 hours/year for the academia) provides help to solve technical problems with ASAP software and basic SIESTA support. Standard technical support does not include training in the use of the ab-initio DFT method SIESTA and consultancy for material design. Extra support, including specific training of the use of SIESTA and consultancy services, can be purchased separately.

Structure builder

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

    • Support a variety of molecular structure formats
    • Database of molecules and crystal structures
    • Nanoparticle, nanoribbon & nanotube builder
    • Custom slabs and supercell builder
    • Interactive structure manipulation


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
    • 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
    • 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
    • Computation of auto-correlation functions: MSD,  RMSD, diffusion coefficient and velocity

Electronic transport:

    • AI Supported Device builder: high-level construction of electrodes and scattering regions. Automated check of device parameters such as electrode and contact region lengths
    • Flexible control of Transport project settings: on-the-fly modification of the geometry of the device, tuneable cross-section, buffer size and contact gaps 
    • Geometry  optimisation of constructed device with decoupled optimisation of electrode-scattering region separation
    • Automated workflow for electronic Transport calculations with NEGF formalism implemented in TranSIESTA
    • Full control integration contours.  Adjustable resolution for equilibrium and non-equilibrium contours. Tuneable number of poles
    • Visualisation of planar and macro-average of electrostatic potential across the device
    • Current and  transmission at zero and finite bias
    • Electrodes and device density of states visualization at zero and finite bias
    • Spin resolved plots for transmission and current (including spin difference and spin sum plots)

White paper – Electronics

White paper – Catalytic applications

White paper – BioTech Applications

ASAP questionnaire

Have you experienced running atomistic simulations with ASAP? We would appreciate your feedback. Please feel free to give us your evalution – we welcome all constructive feedback, and we will do our best to improve performance.

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.