ASAP

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Check the Online User Manual and ASAP Demos on Our YouTube Channel.

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) 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. 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 if you are interested in acquiring a floating license, which allows the software to be used on multiple machines with a limited number of simultaneous users.

ASAP Pro

ASAP Pro Transport

Annual*

2,130 €

3,000 €

One-Time Purchase**

5,325 €

7,500 €

* This is a one-year term license. It includes maintenance1 and standard technical support2 for the duration of the license. The right to use the software expires at the end of the term. Renewal for subsequent years is optional and subject to a new agreement.
** This license grants the right to use the specific major software version purchased permanently (e.g,. ASAP version 2025.1), including all minor bug fixes. Maintenance1 and standard technical support2, and access to new major versions, are included for the first year only. After the first year, continued maintenance and support and access to major versions are available for an optional annual renewal fee.

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.

ASAP Pro Transport: ASAP Pro, plus the specialized Electronic Transport Module. This module unlocks the ability to perform complex, non-equilibrium transport simulations using TranSIESTA solver, including features like the AI Supported Device Builder, and Electronic Transmission Analyse Tools.

Need a Customized Quote? If you require a Floating License, industrial pricing, or tailored support/training, contact us for a custom consultation.

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.

Core Workflows

    • Single-point calculations
    • Geometry optimisation
    • Molecular Dynamics (MD)
    • Equation Of State (EOS)
    • Local Density of States (LDOS)

Specialized Dynamics & Reactions

    • Nudged Elastic Band (NEB)
    • Interfacial Energy Tool
    • Interaction Energy
    • Optical Response
    • Phonons & Vibrations

Convergence & Validation Tools

    • Convergence Tools: Mesh cutoff
    • Convergence Tools: BZ Sampling
    • Quality Check Tools

Transport Module Workflows (ASAP Pro Transport Only)

    • Electronic Transport Calculations
    • 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
    • Quantum ESPRESSO 6.7
    • Quantum ESPRESSO 7.x

Tools

    • SIESTA Downloader
    • Quantum ESPRESSO Downloader

Comprehensive Analysis Tools

The following tools are integrate into ASAp Pro to help you interpret complex simulation data.

Electronics properties (Core)

    • 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

Reactions & Geometry

    • Energy series
    • Transition state search
    • Reaction path visualization
    • 3D visualization of molecular vibrations
    • ZPE correction

Thermodynamics & Dynamics

    • Equation of state (EOS)
    • Equilibrium volume
    • Bulk modulus
    • Analysis of Molecular Dynamics (MD) time series:
      • Visualisation of MD structure evolution during the MD run
      • Radial Distribution Function (RDF)
      • Computation of auto-correlation functions: MSD, RMSD, diffusion coefficient and VCF

Transport module Analysis

This suit of tools is enabled exclusively by the Transport module.

Electronic transport

    • 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

Do you have a questions?

ASAP R&D Impact and White Papers

For a quick look at successful projects, start by exploring our Impact Highlights.
View our White Papers on specific fields (Electronics, Catalysis, BioTech) to see how ASAP is used to solve complex materials challenges.

White paper – Electronics

ASAP-Electronics

Download PDF

White paper – Catalytic applications

ASAP-Chemistry.docx

Download PDF

White paper – BioTech Applications

ASAP-BioTech

Download PDF

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.