QuantumWise A/S

+45 699 01 888 http://quantumwise.com

Request Information

Virtual NanoLab (VNL)

Virtual NanoLab (VNL) works as a graphical user interface for Atomistix ToolKit (ATK), but QuantumWise also develops extendable tools allowing VNL to act as a flexible graphical user interface (GUI) for other software packages apart from ATK.

It can operate as a standalone interface to various different codes, with capabilities to build geometries, set up calculations, and read and plot output results produced by FHI-aims, VASP, QuantumEspresso, LAMMPS, and GPAW, among others. Users can furthermore extend the capabilities and interfaces of the package by implementing their own plugins in order to, for example, support additional file formats, combine and plot data in different ways, and set up new types of structures.

Iop picture

VNL offers a wide range of tools for building atomic geometry for molecules, crystals, nanostructures, and devices. These tools include a surface cleaver and interface builder, a polycrystalline builder, a molecular builder, and a passivation tool for surfaces. Moreover, thanks to a high-performance shader-based rendering engine for very large data sets, 1M atoms and bonds can be drawn and managed very easily.

One of the characteristic examples of VNL plugins is the VASP Scripter. It provides an effective machinery that works in two directions: on the one hand, you can build your structures in VNL and export them with your input files, and on the other, you can analyze the results of your VASP calculations in VNL.

VNL for VASP features:

  • Input file generation via interactive scripter, supporting most VASP functionality.
  • Read data files for plotting and data analysis (OUTCAR, CONTCAR, CHGCAR, DOSCAR, EIGENVAL, CHG, PARCHG, ELFCAR, XDATCAR).
  • Plot band structures, DOS, etc.
  • Generate initial NEB paths using the IDPP method.
  • Visualize NEB paths and barriers.
  • Import and analyze MD trajectories.
  • Visualize vibrational modes.

VNL is available for Linux, Windows, and Mac OS through self-contained binary installers – no compilation needed, and no external library dependencies beyond standard OS packages.

If you work as an academic researcher at a university, high school, or similar (but not including government labs), you can obtain a free, perpetual license for Virtual NanoLab by filling out this form. Free VNL does not include the VASP functionalities, and for that, you must purchase a license. More information can be found here.