A workspace for materials scientists and research labs. Build crystal structures, run DFT and molecular dynamics, and compose figures from your numerical data.
The workspace
Three connected Labs support the work behind a paper: preparing models, running and inspecting simulations, comparing results, and presenting the numerical evidence.
Quantum ESPRESSO
Build and compare crystal models, relax their geometry, and investigate electronic structure, lattice dynamics and thermoelectric transport. Design parameter and convergence studies, inspect executed inputs and solver logs, then take numerical results into Figure Lab for the comparisons and figures in your paper.
LAMMPS
Design LAMMPS studies around temperature, pressure and strain using Guided workflows or LAMMPS inputs you control. Follow structural changes through trajectories and quantify local order, pair correlations and dislocations with browser tools and connected-computer analysis. Export numerical results and selected structures for further analysis and reporting.
Your numerical data
Compare calculation results and imported datasets through overlays, parameter series and multi-panel layouts. Control energy alignment, axes, physical dimensions and typography, then export SVG, PDF or PNG alongside a Source package that preserves figure settings, numerical data and source checksums.
Pricing plans
Start free on your computer, and use cloud capacity when you need more.
0 Quanta
Run simulations on your connected computer.
View pricingQuanta / usage
Choose cloud CPU and memory when you need more capacity.
View pricingResearch directions
Use the Labs to investigate a material or compare a series of models. These are study directions you can set up with your own structures and data.
Semiconductors & 2D materials
Prepare lattice variants, compare band structures and DOS, and align the results in Figure Lab.
DFT Lab → Figure LabMetals & alloys
Follow LAMMPS trajectories and inspect pair correlations, local crystal structure and dislocations with the appropriate analysis tools.
MD LabLattice dynamics & transport
Set up phonon or thermoelectric calculations, inspect the numerical outputs, and compare them under their recorded model assumptions.
DFT Lab → Figure LabConvergence & comparison
Compare cutoffs, k-point meshes or structural variants. Keep inputs, units and numerical sources alongside the figure.
DFT Lab → Figure LabChoose a suitable physical model, pseudopotential or interatomic potential, and validate convergence for the quantity you want to report.
Working in Phynite
Create a project, import or build the structure, and check its elements, cell, units and periodicity.
Choose a calculation and compute destination. Inspect the inputs, execution logs and convergence before interpreting the results.
Open numerical results in Figure Lab, set the scientific references, and export the figure with its source package.
Behind Phynite
We are building a path from structure preparation to simulation and scientific figures, with the inputs and numerical sources available for review.
About the product & foundersAbout the tools, research workflows and getting started.
Use DFT Lab to prepare crystal structures and configure Quantum ESPRESSO calculations; MD Lab to run LAMMPS simulations and inspect trajectories; and Figure Lab to compare numerical datasets and compose research figures. Projects connect your structures, setups, runs and figures. Explore the workflow
Examples include electronic structure in semiconductors and 2D materials, lattice relaxation, phonon and thermoelectric studies, and atomic changes in metals or alloys under temperature or deformation. You can also compare parameter series and test convergence. The suitable method and potential depend on the material and research question. Read about material studies
You can configure supported workflows through the interface. DFT settings generate solver inputs for inspection, while MD offers Guided mode and a LAMMPS input mode for manual control. You still choose the physical model, numerical settings and suitable scientific libraries. Review calculation setup
Yes. Supported crystal formats include CIF, POSCAR and Quantum ESPRESSO inputs. MD accepts LAMMPS dumps and XYZ/extXYZ trajectories. Figure Lab can use completed calculation datasets and supported CSV or text imports. Check units, element mapping, cell information and energy references when importing. See supported structure inputs
Yes. One Phynite Compute connection supports DFT and MD on your computer. Lightweight trajectory tools run in the browser; advanced trajectory analysis requires the connected runtime. Cloud compute is separate and depends on account access and available capacity. Read the connection guide
The Free plan includes the three Labs, private projects, figure exports and 10 GiB of cloud storage. Phynite does not charge an hourly fee for calculations on your own computer. Optional cloud compute and additional storage are paid services; check pricing and access requirements before requesting them. View pricing
Figure Lab exports SVG, PDF and PNG with configurable physical dimensions and typography. A Source package keeps the figure and numerical datasets together. Inspect convergence, units, energy alignment and method metadata before reporting a result; figure styling does not replace scientific validation. Prepare a publication figure
Access is currently by invitation. Join the waitlist and tell us about the research you want to do. The team reviews requests and contacts selected researchers with the next steps. Join waitlist
