Atomic-scale materials modelling, from DFT to machine-learning potentials

SIESTA, Quantum ESPRESSO and MACE in a single interface. Build structures, run calculations locally or on your HPC cluster, and analyse results without changing tools.

Trusted by industrial R&D teams and academic groups worldwide.

Start Your Free ASAP Trial

ASAP (Atomistic Simulation Advanced Platform) covers the full workflow of an atomistic calculation: structure building, setup, execution and analysis.
Ready to use: ASAP installs with no compiling and no manual configuration. From the interface you choose which solvers you want and ASAP downloads and sets them up for you.

New in 2026.1

MACE machine-learning interatomic potentials now run natively alongside SIESTA and Quantum ESPRESSO. Screen large systems with an ML engine, then validate the configurations that matter with DFT, on the same structure and in the same interface.

  • Interactive GUI linked to powerful solvers (EMT, SIESTA, TranSIESTA, Quantum ESPRESSO and MACE) with built-in downloaders 
  • 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 and Batch jobs.

Academic prices for node lock license for Europe

A node-locked license is a software license tied to a specific computer or device, allowing use only on that machine.
Contact us to purchase floating licenses. Each license allows one concurrent user and can be shared across multiple machines.

ASAP Pro ASAP Pro Transport***

Annual*

 2,130 €

3,000 €
Perpetual** 5,325 €

7,500 €

* 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 for a yearly fee.
*** ASAP Pro Transport is ASAP Pro with the transport module added, enabling electronic transport simulations using TranSIESTA. Request a trial to try out ASAP Pro Transport.

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 and Quantum ESPRESSO support. Standard technical support does not include training in the use of the ab-initio DFT method SIESTA and Quantum ESPRESSO, nor consultancy for material design. Extra support, including specific training of the use of SIESTA and consultancy services, can be purchased separately.

Get a Quote & Schedule a Demo

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

Workflows

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
    • Convergence Tools: BZ sampling
    • Local Density of States
    • Electronic transport
    • Transport device geometry optimization
    • Transport postprocessing

Calculators

    • SIESTA 4.1 & TranSIESTA 4.1
    • SIESTA 5.0 & TranSIESTA 5.0
    • SIESTA 5.2 & TranSIESTA 5.2
    • SIESTA 5.4 & TranSIESTA 5.4
    • SIESTA 5.5 (Preview version-Hybrid Functionals)
    • Quantum ESPRESSO 6.7
    • Quantum ESPRESSO 7.x

Tools

    • SIESTA Downloader
    • Quantum ESPRESSO Downloader

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: Mulliken, Hirshfeld, Voronoi
    • Bader charge
    • Cube files creation for visualisation
    • Interaction energy with and without the counterpoise correction
    • Potential & work function
    • Fermi surface

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)
    • NVE, NVT, NPT (SIESTA)

Analysis of MD results as time series:

    • Kinetic energy and potential energy
    • Pressure and 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 VCF

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
    • PDOS and zero and finite bias
    • k-point transmission visualization
    • Spin resolved plots for transmission and current (including spin difference and spin sum plots)
    • Possibility to export the results in .csv and .txt formats

White paper – Electronics

ASAP-Electronics

White paper – Catalytic applications

ASAP-Chemistry.docx

White paper – BioTech Applications

ASAP-BioTech

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?

SIMUNE Team is happy to hear from you.