Materials Square
Run DFT, molecular dynamics, and CALPHAD from a browser — no Linux, no compute environment to set up. Bring simulation to your own research from day one.
- Run calculations in the cloud with no install or build step
- Use a GUI for every step — no Linux or scripting needed
- DFT · MD · CALPHAD in one platform
- 10+ years of use in research, education, and industry
See Materials Square in motion
A short demo walk-through of setting up, running, and analyzing a calculation in the browser.
Proven in the field
- 30,000+
- Registered users
- 100+
- Countries reached
- 10+
- Years in service
- 40+
- Universities & labs
Core capabilities
Configure, run, and analyze calculations from a single web UI — no separate Linux environment required.
DFT simulation
Automated workflows on Quantum ESPRESSO. Configure calculations from a GUI and templates — no hand-written input decks.
Molecular dynamics
Run LAMMPS-based MD on the same platform and chain results into downstream analysis automatically.
CALPHAD
OpenCALPHAD-based phase-equilibrium calculations from the same interface — alloy design and thermodynamic assessment, closer at hand.
No Linux required
Environment setup, terminal commands, and scheduler tuning all disappear. Run everything from clicks and forms.
Elastic cloud compute
Spin up hundreds of cores when you need them. Skip the cluster install and scheduling work, and focus on results.
Visualization & analysis
Built-in viewers for structures, electronic structure, DOS, and bands — interpret results without leaving the platform.
How it works
Three steps from sign-up to results — no infrastructure setup needed.
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01
Sign up and load a structure
Register by email, then upload a crystal structure or pull one from the built-in database.
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02
Configure and run
Pick a calculation template, adjust the parameters, and submit to the cloud with one click.
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03
Analyze and continue
Visualize results in the built-in viewer, download data, or chain into the next calculation.
Where teams use it
Battery & energy materials
Screen electrode materials, map ion diffusion paths, and analyze electrolyte reactions.
Catalysis & surface science
Surface adsorption energies, NEB reaction paths, and identification of active sites.
Semiconductors & devices
Defect formation energies, electronic structure analysis, and quantitative doping effects.
Undergraduate & graduate teaching
Computational chemistry and materials courses — instantly usable by a full class, no install burden.
The fastest way to start is to run one
You can run a demo calculation on a free account today. Team and institutional onboarding conversations are always open.