Vienna Ab initio Simulation Package
Atomic scale materials modelling from first principles.
Updated 13d ago
PricingFree
Free
Materials Simulation
Electronic Structure Calculation
Molecular Dynamics
Quantum ESPRESSO
4.6
Free Highly regarded for accuracy and flexibility but requires expertise in computational materials science.
An integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale.
Free pricingUpdated 2026-03-17
Best fits
Electronic structure calculationMaterials modeling
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About Quantum ESPRESSO
Quantum ESPRESSO is a powerful open-source software suite designed for advanced electronic-structure calculations and materials modeling. It leverages density-functional theory (DFT), plane waves, and pseudopotentials to accurately simulate materials at the nanoscale. The architecture is modular, allowing for customization and extension through community contributions. Its value proposition lies in providing researchers and developers with a flexible and efficient tool for investigating material properties, designing new materials, and understanding complex physical phenomena. Key use cases include predicting material behavior under extreme conditions, optimizing the performance of electronic devices, and exploring novel energy storage solutions. The software is written in Fortran and relies on several external libraries for linear algebra and FFTs, ensuring performance and scalability on high-performance computing architectures.
Core Capabilities
Quantum ESPRESSO is a powerful open-source software suite designed for advanced electronic-structure calculations and materials modeling.