Materials Square
Run DFT, molecular dynamics, and data analysis from a browser. A simulation service you can start using without setting up a single machine.
- Run calculations in the cloud with no install or build step
- Scale up to hundreds of cores on demand
- Workflows integrated with AI data generation and analysis tools
- 10+ years of use in research, education, and industry
Proven in the field
- 30,000+
- Registered users
- 100+
- Countries reached
- 10+
- Years in service
- 40+
- Universities & labs
Core capabilities
Start a calculation from the browser and manage everything — inputs, runs, and reports — in one workspace.
Automated DFT
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, with results automatically linked into downstream analysis.
Elastic compute
Spin up hundreds of cores when you need them. Skip the cluster install and scheduling work, and focus on results.
AI data generation
Generate ML-ready datasets at scale and batch-compute properties for downstream model training.
Visualization & analysis
Built-in viewers for structures, electronic structure, DOS, and bands — interpret results without leaving the platform.
Team collaboration
Project-level file management, permissions, and shared calculation history to keep team research in sync.
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 from a template
Pick a calculation template and adjust the parameters — no hand-written input cards required.
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03
Run in the cloud
Submit to cloud resources with one click. Track progress, queue status, and logs in real time.
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04
Analyze and report
When jobs finish, visualize 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.
Materials Square
Materials Square is a cloud-based material simulation platform. MatSQ contains an intuitive user interface and cloud environment, so anyone can start materials simulation immediately.
Materials Square is a cloud-based material simulation platform that anyone can make the simulation.
Why Materials Square?
The easiest way to introduce material simulation.
No worries about expensive software, server installation and maintenance, and knowledge of a Linux-based usage environment. Materials Square allows you to start materials simulation immediately in a cloud-based, user-friendly web environment.
The most reasonable with a cloud-based computing environment.
Quantum Espresso, LAMMPS, and Open CALPHAD, the renowned calculation codes for material simulation, are implemented with a intuitive UI for anyone to use easily. The calculations are submitted to the cloud server without queueing, and you pay only for what you use.
Powerful Features
Materials Square provides powerful features at a reasonable price.
Free Features
Register MatSQ for free, then you can use various features for free.
From atomic/molecular modeling to data pre/post-processing, Check out the features that you can use for free!
Pay-As-You-Go
If you submit a calculation on MatSQ, it will be immediately submitted to the cloud server without queueing. The cost is $0.25 per core hour(DFT/MD) or up to $2 per phase diagram(Calphad) and deducted from pre-chared credits.
Support
Need any advice for your technical or scientific questions while using the service? Virtual Lab’s materials researchers can solve your problems. 1:1 user training(one time) is available for free of charge to users who pay for the service.
Need more information about Materials Square?
Check out the pricing policy or other detailed information on MatSQ website.
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.