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Scientific Validation

Automated validation suite

Run the full suite:

python mace-api/validate_calculation.py --test

Tests

Test What it checks
MACE-MP-0 Si bulk Energy/atom ~ -5.37 eV, equilibrium forces near zero
MACE-OFF H2O Energy computed, force conservation (net force = 0)
Ethanol geometry opt Energy decreases monotonically, converges within step limit
Force conservation Newton's 3rd law: sum of forces on isolated molecule equals zero
Result validation All physical bounds pass

Validating individual results

# From a JSON string
python mace-api/validate_calculation.py '<result_json>'

# From a file
python mace-api/validate_calculation.py result.json

What the validator checks

Result validation

  • Energy bounds (model-aware):
    • MACE-MP-0: -20 to +100 eV/atom
    • MACE-OFF: -800 to +100 eV/atom
  • Force magnitude: max < 50 eV/A (warning), < 200 eV/A (error)
  • Force conservation: net force ~ 0 for isolated molecules
  • Interatomic distances: min > 0.4 A (overlap detection)
  • Lattice: positive volume, valid 3x3 matrix
  • Trajectory: no NaN/Inf, bounded energy fluctuation
  • Consistency: len(symbols) == len(positions) == len(forces)

Parameter validation

  • D3 + MACE-OFF double-counting warning
  • float32 + phonon precision warning
  • Extreme timestep / temperature warnings
  • Loose fmax warnings

Manual verification checklist

  1. Energy in reasonable range: MACE-MP-0 -> -1 to -15 eV/atom; MACE-OFF -> -100 to -600 eV/atom
  2. Forces < 10 eV/A for reasonable structures (> 50 eV/A = overlapping atoms)
  3. RMS force decreases monotonically during optimization
  4. MD energy conserved in NVE; fluctuates around target T in NVT
  5. Lattice vectors form right-handed coordinate system
  6. Volume positive for periodic systems