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MACE Models

Foundation models

MACE-MP-0

  • Scope: Materials, crystals, surfaces, bulk — 89 elements across the periodic table
  • Training data: Materials Project DFT calculations (PBE+U functional)
  • Accuracy: PBE-level (~0.1-0.5 eV/atom overbinding relative to experiment)
  • D3 dispersion: Supported and recommended for vdW systems (layered materials, molecular crystals)
  • Energy reference: Isolated atom energies. Typical energy/atom range: -1 to -15 eV/atom

MACE-OFF

  • Scope: Organic molecules and drug-like compounds
  • Supported elements: H, C, N, O, F, P, S, Cl, Br, I (10 elements)
  • Training data: wB97M-D3BJ coupled-cluster quality calculations
  • Accuracy: Near coupled-cluster quality for organic molecules
  • D3 dispersion: Do not enable — already included in training data. Enabling D3 double-counts the correction
  • Energy reference: Different convention from MACE-MP-0. Typical energy/atom range: -100 to -600 eV/atom

Model sizes

Each foundation model comes in three sizes:

Size Speed Accuracy Use case
small Fastest Least accurate Quick screening, large systems
medium Balanced Good General use (default)
large Slowest Best Production results, publication

Custom models

Upload your own .model file trained with mace-torch. The calculator will:

  1. Load the model with MACECalculator
  2. Run the calculation identically to foundation models
  3. Optionally compare results against a foundation model with radar charts (MAE, RMSE, R2)

Choosing a model

Is your system organic (only H,C,N,O,F,P,S,Cl,Br,I)?
  ├─ Yes → MACE-OFF
  └─ No  → MACE-MP-0

Do you need van der Waals corrections?
  ├─ MACE-MP-0 → Enable D3 dispersion
  └─ MACE-OFF  → Do nothing (already included)