VASP Insights | Sumble

What is VASP?

VASP (Vienna Ab initio Simulation Package) is a software package for performing ab initio quantum mechanical molecular dynamics (MD) using either pseudopotentials or the projector augmented wave (PAW) method and a plane wave basis set. It is commonly used for simulating materials at the atomic level to calculate their electronic structure, properties, and behavior. Applications include solid-state physics, materials science, chemistry, and nanoscience.

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What other technologies are related to VASP?

VASP Competitor Technologies

Quantum Espresso

Quantum Espresso is a software suite for electronic structure calculations and materials modeling, directly competing with VASP in the field of density functional theory (DFT).

mentioned alongside VASP in 70% (195) of relevant job posts

Gaussian

Gaussian is a computational chemistry software package primarily used for molecular calculations. Although it can also be used to determine material properties, it competes with VASP for some applications, especially in quantum chemistry.

mentioned alongside VASP in 35% (197) of relevant job posts

NWChem

NWChem is a computational chemistry software package that provides capabilities for both DFT and ab initio calculations, overlapping with the functionality offered by VASP.

mentioned alongside VASP in 63% (64) of relevant job posts

CP2K

CP2K is a quantum chemistry and solid state physics software package that can perform simulations using various methods, including DFT. It competes with VASP in electronic structure calculations.

mentioned alongside VASP in 55% (52) of relevant job posts

VASP Complementary Technologies

LAMMPS

LAMMPS is a classical molecular dynamics code, often used in conjunction with VASP to perform simulations at longer time scales or larger system sizes, using parameters derived from VASP calculations. It complements VASP by extending its capabilities.

mentioned alongside VASP in 39% (232) of relevant job posts

GROMACS

GROMACS is primarily used for molecular dynamics simulations of biological systems and materials. It can be used in conjunction with VASP, where VASP provides parameters for the MD simulations. Thus it complements VASP.

mentioned alongside VASP in 9% (64) of relevant job posts

Python

Python is a versatile programming language often used for scripting, data analysis, and workflow automation around VASP calculations (e.g., pre- and post-processing). Libraries like pymatgen and ASE are valuable for this.

mentioned alongside VASP in 0% (415) of relevant job posts