ASAP (Atomistic Simulation Advanced Platform)
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ASAP is the platform for modeling materials properties
ASAP is devoted to the creation, steering, and analysis of atomistic calculations. It includes a powerful structure builder, several algorithmic workflows, local and remote calculations control, and comprehensive tools for results analysis.
Discover ASAP
ASAP 22.03 Release
Automated workflow for electronic Transport calculations with NEGF formalism using TranSIESTA.
Read about the new release
ASAP features
- Cross Platform performance: ASAP can operate on 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 the visualisation and analysis of the 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 workflow for material modelling
- Advanced features: Structure builder, robust solver, complete analysis widgets.
Workflows
ASAP workflows for the automation of complex tasks
- Single-point calculations
- Geometry optimization
- 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
Structure builder
ASAP structure builder is a powerful instrument to construct, visualize and manipulate studied systems
- Creation of molecular structures using the built-in molecule database.
- Nanoparticle builder.
- Build the 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 visualization: Rotation and translation.