Start with the material.
Keep lattice, composition, periodicity, and source together before a calculation begins.
A workspace for computational materials research
From crystal
to credible result.
Prepare crystal structures, run Quantum ESPRESSO and LAMMPS on your computer, and turn recorded results into publication figures — all in one research workspace.
StructureSettingsExecutionResult
FIG 01 / CRYSTAL MODELVisual example · not a calculation result
Workspaces & Tools
One study. From crystal to figure.
Prepare atomic structures, execute first-principles calculations, and compare numerical results. Keep each step connected to its source in your research project.
Quantum ESPRESSO
DFT LabBuild crystal structures, relax lattices, and run first-principles QE calculations.
- SCF, Relax, VC-Relax & Bands
- Projected DOS & Fermi surfaces
- CIF, POSCAR & QE format support
LAMMPS Trajectories
MD LabInspect atomic trajectories, analyze defects, and observe thermal dynamics.
- Multi-frame trajectory playback
- Wigner-Seitz defect analysis
- Shared 3D camera & quad viewport
Publication Figures
Figure LabOverlay multi-run datasets, align Band and DOS panels, and export vector graphics.
- Synchronized Band + DOS energy axis
- Multi-run dataset overlays
- Vector SVG & publication export
A connected workflow
From input to insight, with the trail intact.
Phynite keeps the choices behind a study alongside its outputs, so you can revisit a result without reconstructing the workflow from memory.
Explore the workflowKeep the physical choices visible.
Review the method, pseudopotentials or potential, cutoffs, grids, and compute destination.
Follow the actual run.
Run on your connected computer and inspect queue state, worker status, and logs.
Trace every result back.
Review outputs and trajectories in their project, then build figures from recorded data.
Contact
Bring your next materials problem.
Talk with the team about research access, scientific partnerships, or institutional workflows.