SIMUNE team is happy to announce a new release of ASAP. 

ASAP,  Atomistic Simulation Advanced Platform, is a platform for creating atomistic models, steering and analysing results of ab-initio calculations. ASAP includes structure builder, various algorithmic workflows, local and remote jobs control, and comprehensive analysis tools.

New in ASAP v.23.1: 

• Automated workflow for ab-initio MD simulations and analysis: dynamic properties for selected atoms range of atom indices or chemical species: i) Mean-square displacement, ii) Root-mean-square displacement, iii) Diffusion coefficient, iv) Velocity Autocorrelation Function (VAF), v) Power spectrum; Trajectory visualisation, MD frame inheritance.
• 2D and 3D visualization of volumetric data
• Analysis of electrostatic potential: planar and macro-average plots, volumetric data visualisation.
• Improved interface: project manipulation, workspaces
• Batch job: Project type, project parameters and calculator can be bulk-assigned to selected projects.

ASAP’s 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.
• Extended Library of pseudopotentials and basis sets.
• Interactive GUI: atomistic model constructions, data visualization, analysis of results.
• Local and remote control run with an unlimited number of clusters and jobs.
• Remote jobs monitor.
• Automated Convergence tools (BZ sampling, mesh cutoff).
• Powerful solvers: EMT, SIESTA, TranSIESTA.
• Single Point, Geometry Optimisation, NEB, MD.
• Phonons and vibrations.
• Optical response.
• Electronic Transport calculations.
• Fitting interaction potentials with analytic functions.

Request a free trial version of ASAP: https://www.simuneatomistics.com/asap/  

Visit our youtube channel to see ASAP demos: https://www.youtube.com/@simuneatomistics6478 

Best wishes,

SIMUNE team.