Supported Solvers
Run OpenFOAM, Cantera, and LAMMPS on managed cloud HPC — set up by AI, executed at scale, no installation required.
OpenFOAM
Computational Fluid Dynamics (CFD)
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Cantera
Chemical Kinetics, Thermodynamics & Transport
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LAMMPS
Molecular Dynamics Simulation
Learn moreOpenFOAM
Computational Fluid Dynamics (CFD)
OpenFOAM (Open Field Operation And Manipulation) is the leading free, open-source CFD software, developed primarily by OpenCFD Ltd since 2004. It has a large user base across most areas of engineering and science, and can solve anything from complex fluid flows involving chemical reactions, turbulence, and heat transfer, to acoustics, solid mechanics, and electromagnetics. With SimuXAI, you describe your flow problem in plain English — our AI agents build the complete OpenFOAM case (geometry, mesh, boundary conditions, solver settings) and run it on our managed cloud HPC infrastructure. No installation, no cluster procurement, no case-file debugging.
What you can run
Incompressible and compressible flow with RANS and LES turbulence models
Heat transfer, conjugate heat transfer, and buoyancy-driven flows
Multiphase flows: VOF free surfaces, Euler-Euler, and Lagrangian particles
Automated meshing with snappyHexMesh, driven by AURA Mesh
Parallel execution on cloud HPC — decomposition and reconstruction handled for you
Browser-based post-processing of fields, streamlines, and forces via CloudView
Typical use cases
External aerodynamics (Ahmed body, vehicles, buildings), pedestrian wind comfort, clean-room and HVAC airflow, pipe and duct flows, porous media, species mixing, and free-surface problems.
Cantera
Chemical Kinetics, Thermodynamics & Transport
Cantera is an open-source suite of tools for problems involving chemical kinetics, thermodynamics, and transport processes. A NumFOCUS-sponsored project, it is widely used in combustion research, electrochemistry, batteries, and process engineering. Cantera provides accurate models of reacting gas mixtures, ideal and real gases, and interfaces for detailed reaction mechanisms such as GRI-Mech. On SimuXAI, you describe the reacting system you want to study and our AI agents assemble the Cantera model, select the mechanism, run the computation on our cloud infrastructure, and return publication-ready plots.
What you can run
Equilibrium calculations and adiabatic flame temperature
Zero-dimensional reactor networks: constant-pressure, constant-volume, ignition delay
One-dimensional flames: freely propagating, burner-stabilized, and counterflow
Detailed mechanisms (GRI-Mech 3.0 and custom YAML mechanisms)
Species, temperature, and heat-release profiles with automated plotting
Sensitivity analysis for reaction pathways
Typical use cases
Combustion and flame studies, ignition delay prediction, methane/natural-gas chemistry, pollutant formation (NOx, CO), fuel blending studies, and chemical reactor design.
LAMMPS
Molecular Dynamics Simulation
LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a classical molecular dynamics code developed at Sandia National Laboratories, designed to run efficiently on parallel machines from laptops to the largest supercomputers. It models ensembles of particles in liquid, solid, or gaseous states with a huge library of interatomic potentials, covering atomic, polymeric, biological, metallic, and granular systems. SimuXAI turns a plain-English description of your material system into a complete LAMMPS input script, executes it in parallel on managed cloud HPC, and post-processes trajectories, thermodynamic outputs, and structural properties for you.
What you can run
Wide range of interatomic potentials: Lennard-Jones, EAM, Tersoff, ReaxFF, and more
NVE, NVT, and NPT ensembles with thermostats and barostats
Energy minimization and equilibration workflows
Massively parallel domain decomposition on cloud HPC
Radial distribution functions, MSD, and thermodynamic time series
Trajectory visualization and analysis without local tooling
Typical use cases
Material properties of metals and alloys, polymer dynamics, nanoscale heat transfer, diffusion studies, surface films and coatings, and granular or soft-matter systems.
Coming soon
Next solvers on the SimuXAI roadmap.
Quantum ESPRESSO
DFT & Ab Initio Electronic Structure — coming soon
Density functional theory (DFT) and ab initio electronic-structure calculations — plane-wave SCF, band structures, and phonons — set up by AI agents and executed on cloud HPC.
Official websiteNVIDIA PhysicsNeMo
Physics-ML & Neural Operators — coming soon
GPU-accelerated physics machine learning: train and deploy neural-operator surrogates (FNO, GNN) for real-time predictions alongside traditional solvers.
Official website