Compute Tools

Available Compute Images

Image	What it does	GPU needed
`mace-mh-1`	Universal potential — 89 elements, 7 DFT heads (OMAT, OMOL, OC20)	Optional
`mace-mp-0`	Materials Project potential — energy, forces, stress	Optional
`chgnet`	Crystal Hamiltonian GNN — energies, forces, magmoms	Optional
`quantum-espresso`	Ab initio DFT (SCF, relax, bands, DOS)	Recommended
`lammps`	Classical MD (EAM, Tersoff, ReaxFF, SNAP)	Optional

MACE-MH-1 Heads

Head	Level of Theory	Use Case
`omat_pbe`	PBE/PBE+U	General inorganic materials (default)
`omol`	ωB97M-VV10	Organic molecules
`oc20`	—	Surface chemistry
`spice`	—	Biomolecular
`matpes`	r2SCAN	High-accuracy solids

Submit a Job

curl -X POST -H "X-API-Key: $KEY" \
  -H "Content-Type: application/json" \
  "https://api.marc27.com/api/v1/compute/submit" \
  -d '{
    "image": "mace-mh-1",
    "gpu_type": "A100-80GB",
    "inputs": {
      "atoms": {"symbols": ["Si","Si"], "positions": [[0,0,0],[1.36,1.36,1.36]], "cell": [[2.72,0,0],[0,2.72,0],[0,0,2.72]]},
      "task": "energy",
      "head": "omat_pbe"
    },
    "budget_max_usd": 5.0
  }'

Safety

$50 per-job global cap (configurable via COMPUTE_MAX_JOB_USD)
Per-job user budget via budget_max_usd
AWS instances auto-terminate after timeout