Accelerating materials R&D — faster, smarter, more economical
VirtualLab delivers the three pillars materials R&D depends on — simulation, data/AI, and HPC — so your team can move from hypothesis to validated decision in days, not months.
Three capabilities materials R&D depends on
Materials R&D runs on more than any single tool. VirtualLab provides all three — simulation, data/AI, and HPC — so your team can run its R&D loop faster.
Simulation
Automated DFT and molecular dynamics workflows in the cloud — ready for real materials questions.
- Automated DFT/MD workflows
- Browser-based UX, zero setup
- Peer-reviewed method library
Data / AI
Design of experiments, ML models, and Bayesian optimization — turn past data into the next best experiment.
- DOE + active learning
- Uncertainty-aware models
- On-prem data sovereignty
HPC
Bare-metal GPU/CPU clusters, built, tuned, and operated for science workloads.
- A100/H100 class GPU
- Slurm + container stack
- Fully managed operations
Tools built by researchers, for research teams
All three are in use today across industry R&D labs and universities.
Materials Square
Automated DFT + MD in your browser. From literature structure to simulation result in the same session.
Product details → NewD3Square
Data-driven materials design: DOE, ML models, and Bayesian optimization in one integrated platform.
Product details → HPCMAXFlops
Managed GPU/CPU clusters and scheduling for materials, life sciences, and AI research.
Product details →Upskill your team on the same tools they will ship with
Short, hands-on courses on Materials Square, DFT fundamentals, and data-driven materials design — delivered online or on-site.
See coursesWhere we deliver impact
Batteries & energy materials
Electrode screening, ion transport, electrolyte reactions.
Catalysts & surface science
Adsorption energy, NEB pathways, active-site discovery.
Semiconductors & devices
Defect energetics, band structure, doping effects.
Polymers & composites
MD/DPD workflows, formulation screening.
Let us map your first win, together
Tell us your target property, your constraints, and the data you already have. We will come back with a concrete first-step plan.