Simatra Cloud 2.0 · Quantum ESPRESSO + KRONOS on GPUs
From CIF to band gap.
A GPU cloud for density functional theory. Upload a structure or the pw.x input you already use, pick a workflow, and get versioned bands, DOS and phonons your whole group can open, without anyone maintaining a cluster.
Pipeline
Band structure · Γ–M–K–Γ
gap 1.79 eV · direct at KParameters · v3
- ecutwfc
- 60 Ry
- k-mesh
- 12×12×1
- xc
- PBE
- Engine
- QE 7.3
Three steps. No SLURM.
Simatra handles provisioning, parallelisation and output parsing on GPU-optimized clusters (GPU-Opt-V2). Your group handles the physics.
01
Upload a structure
A CIF, POSCAR or XSF file, or your Quantum ESPRESSO pw.x input, into a private, isolated workspace for your lab.
02
Configure and queue
Pick one of six workflows, adjust parameters, and dispatch batch jobs to auto-provisioned cloud GPUs.
03
Analyse and share
Interactive charge densities, bands and phonons in the browser, versioned and shared with your group.
Built for principal investigators.
The infrastructure stays out of the way, so your postdocs and students spend their time on the science, and every result can be traced back to the run that produced it.
Inputs
Bring your pw.x input
Upload the .in file you already run on your university cluster. Simatra reads its structure, cutoffs and k-point grid and offers them as the job's settings.
Outputs
Every raw output, downloadable
Each step's pw.x input and full output, SCF convergence per iteration, the relaxation trajectory, and the final structure as CIF, POSCAR or pw.x cards. Or all of it as one zip.
Teams
Your group sees the work
Team members see each other's jobs; supervisors can retry or cancel them, and viewers can read and download without changing anything.
Privacy
Private and isolated
Your research is private. Processes and data are logically isolated per workspace, so your lab's structures and results stay confidential.
Reports
Interactive job reports
Explore charge densities, band structures and relaxations in the browser, then export each figure as an image or as its data.
Methods
A methods paragraph per job
Every job carries a computational-details paragraph and BibTeX, written from the input that actually ran, ready for the manuscript.
Pre-configured workflows
One click from structure to property.
Simatra handles the orchestration, parallelisation and parsing of each multi-step run. How the engines work
Quick DFT
Relaxation plus bands and DOS. The fastest path to a band gap and Fermi-level check.
Full DFT Analysis
Structure, electronic structure, phonons, elastic properties and stability.
Electronic Structure
Band structure and density of states; band gap and Fermi level.
Phonon Analysis
Phonon dispersion and DOS; dynamical stability.
Elastic Properties
Elastic constants, bulk and shear moduli, Born stability criteria.
Structure Relaxation
Atomic positions and cell parameters; the equilibrium geometry.
6
one-click workflows
2
engines: Quantum ESPRESSO and KRONOS
0
clusters for your group to maintain
For PIs and research groups