Sign Up

Computational Engines

Simatra abstracts the complexity of infrastructure while giving you absolute control over the physics. Choose between two world-class Density Functional Theory (DFT) engines.

Quantum ESPRESSO

An open-source, peer-reviewed plane-wave DFT code widely used across academic and industrial materials research. Fully supported and integrated into the Simatra cloud pipeline.

  • Vast pseudopotential libraries
  • Industry standard accuracy
  • GNU General Public License
Visit Official Site

*If you use QE via Simatra, please follow their
citation guidelines .

SIMATRA NATIVE

KRONOS

Simatra's own from-scratch, GPL-3.0-licensed plane-wave DFT engine built in modern C++20. Engineered specifically for next-generation hardware with native CUDA, HIP, and Metal GPU backends.

  • Up to 4x faster on Apple Silicon (Metal)
  • Validated against QE for meV/atom precision
  • Open Source (GPL-3.0)