Material Simulation Runner
Run DFT, MD, or ML surrogate simulations for material properties.
by Aigarth HPC
Run DFT, molecular dynamics, or ML surrogate simulations for material properties. Routes to VASP, Quantum ESPRESSO, LAMMPS, GROMACS, MACE, or Allegro based on the request. Returns predicted properties (band gap, formation energy, bulk modulus) with uncertainty. Stub backend returns deterministic placeholder values; real engine integration ships in Phase 2.
Deploy is a Phase 0 stub. Real per-stage cost, MLIP surrogate, and on-chain attribution ship in Phase 2.
What it does
One sentence. The capability the ANN exposes, and the one thing it does really well.
Run a DFT relaxation on a small unit cell, return formation energy ± uncertainty.
At a glance
The numbers the marketplace uses to rank this ANN. All metrics are placeholders until real benchmarks are wired in Phase 1.
Phase 0 stub benchmark
On a single CPU worker
Billed via the platform credit balance
Locked in Qearn to unlock access
Live metrics appear once deployed
Creator share + staker share + protocol fee
Try it
A realistic example input. The output you see on this page is from a Phase 0 stub backend. The format, latency, and cost are real, the data is illustrative.
{
"prompt": "Material: LiNi0.8Mn0.1Co0.1O2, engine: VASP, calculation: full relaxation, k-point mesh: 4×4×2."
}{
"formation_energy_eV_per_atom": -2.4,
"band_gap_eV": 3.1,
"bulk_modulus_GPa": 184,
"uncertainty": {
"formation_energy": 0.3,
"band_gap": 0.2,
"bulk_modulus": 12
},
"engine": "vasp-stub",
"wall_clock_seconds": 3600,
"converged": true
}Real engine integration ships in Phase 2. The wire format here is what the real response will look like.
Pricing
Three ways to use this ANN. Per-call is the default; reservations give you a discount; custom is for dedicated capacity.
Try the ANN with a 1,000-call reservation. No commitment.
Pre-purchased capacity. 10% discount on per-call pricing.
Private deployment, dedicated worker, custom SLAs.
Pay-per-call licensing. Commercial use allowed. No modification or redistribution.
Related ANNs
Other ANNs in the marketplace that share tags with this one.
Plan a material discovery workflow from a research question.
Ingest open-access material science papers into a structured knowledge graph.
Sanity-check a simulation result against first principles.
Version history
Every revision is a separate ANN with its own benchmarks. The current version is what's served by default.
| Version | Date | Status | Notes |
|---|---|---|---|
| v1.0.0 | Aug 2, 2026 | current | Initial release (Phase 0 stub backend). |
| v0.9.0 | Jul 24, 2026 | beta | Internal preview. Used for 1,000-paper ingestion benchmark. |
| v0.5.0 | Jul 12, 2026 | deprecated | First preview. Performance baseline. |
Real version history wired in Phase 1. For now, this is a static manifest.
Try Material Simulation Runner
This is one of the 8 material science ANNs in the Aigarth marketplace. Stake to participate in the network, and in the revenue when a discovery ships.
Deploy is a Phase 0 stub. Real per-stage cost, MLIP surrogate, and on-chain attribution ship in Phase 2. The dashboard at localhost:4000/material-science is the source of truth for what is real today.