GPU-Accelerated
Quantum ESPRESSO
in the Cloud
Simatra is a cloud-native platform for academia, universities, and research groups to run Quantum ESPRESSO and KRONOS materials-modeling workloads on GPU-optimized clusters. Start with a free trial — $100 in compute credits included.
Built for Principal Investigators
Simatra handles the infrastructure so your postdocs and students can focus on the science. Seamless collaboration, reproducible data, and powerful compute.
Skip the University HPC Queue
Stop waiting days for your turn on the local university cluster. Simatra provides instant, on-demand compute. Easily create, queue, and manage large batch jobs in real-time.
Strict Privacy & Isolation
Your research is private. All processes and data are logically isolated, ensuring complete confidentiality for your lab.
Team Workspaces
Create organizations, manage roles, and share results across your group securely.
Interactive Job Reports
Generate comprehensive reports and interact with charge densities and structural relaxations right in your browser using Three.js and Plotly.
How It Works
A seamless pipeline from atomic structure to publication-ready data.
1. Upload Structure
Import your atomic coordinates using standard formats like CIF, POSCAR, or XYZ directly into your secure workspace.
2. Configure & Queue
Select your computational parameters and dispatch batch jobs to our highly scalable, auto-provisioning cloud infrastructure.
3. Analyze & Publish
Visualize interactive 3D charge densities, plot band structures, and seamlessly share the results with your entire research lab.
Pre-Configured Workflows
Run complex computational pipelines with a single click. Simatra handles the orchestration, parallelization, and data parsing automatically.
Quick DFT
Structure relaxation plus electronic structure (bands + DOS). Skips phonon and elastic — the fastest path to a band gap and Fermi-level check.
Full DFT Analysis
Complete materials characterization including structure optimization, electronic structure, phonons, mechanical properties, and stability analysis.
Electronic Structure
Band structure and density of states calculations. Identifies band gap, Fermi level, and electronic properties.
Phonon Analysis
Phonon dispersion and density of states. Evaluates dynamical stability and thermal properties.
Elastic Properties
Elastic constants, bulk/shear modulus, and Born stability criteria evaluation.
Structure Relaxation Only
Optimize atomic positions and cell parameters. Quick check of equilibrium geometry.
5x
Faster Publications
100%
Reproducible Workflows
2k+
Atoms per Supercell
Zero
IT Overhead