MACE & EGRET Models

MACE (Multi-ACE) is a family of equivariant message-passing neural network potentials that achieves excellent accuracy through higher-order many-body interactions. EGRET is a related graph-based equivariant model with competitive accuracy for drug-like molecules.

MACE-OFF23 Family

The MACE-OFF23 models are trained on the SPICE dataset for organic molecules containing H, C, N, O, F, S, Cl. Three sizes are available with increasing accuracy and cost:

Model	Keyword	Parameters	Best For
MACE-OFF23 (Small)	`maceoff23s`	~0.5M	Fast screening, large systems, speed-critical workflows
MACE-OFF23 (Medium)	`maceoff23m`	~2M	Balanced speed/accuracy for production calculations
MACE-OFF23 (Large)	`maceoff23l`	~8M	Publication-quality results, final geometries

Important

maceoff23l requires significantly more GPU memory than the smaller variants. If you encounter out-of-memory errors, switch to maceoff23m or maceoff23s, or use #device=cpu.

MACE-OMol

MACE-OMol extends element coverage beyond OFF23, supporting 17 elements including alkali and alkaline earth metals:

Elements: H, Li, B, C, N, O, F, Na, Mg, Si, P, S, Cl, K, Ca, Br, I

#model=maceomol
#device=gpu0
#opt(method=lbfgs)

0 1
Li   0.000000    0.000000    0.000000
F    1.570000    0.000000    0.000000

EGRET

EGRET is a graph-based equivariant model with competitive accuracy for drug-like molecules. It covers the same elements as MACE-OFF23 (H, C, N, O, F, S, Cl).

#model=egret
#device=gpu0
#opt(method=lbfgs)

XYZ /path/to/drug_molecule.xyz

Usage Examples

Quick screening with MACE-OFF23 Small

#model=maceoff23s
#device=gpu0
#opt(convergence=loose)

XYZ /path/to/molecule.xyz

Publication-quality optimization with MACE-OFF23 Large

#model=maceoff23l
#device=gpu0
#opt(method=lbfgs, convergence=tight)

XYZ /path/to/optimized_guess.xyz

Frequency calculation

#model=maceoff23m
#device=gpu0
#freq

XYZ /path/to/optimized_geometry.xyz

CPU fallback for large systems

#model=maceoff23s
#device=cpu
#opt(convergence=loose)

XYZ /path/to/large_system.xyz

Limitations

No charge/multiplicity support. All MACE and EGRET models assume neutral singlet state.
No D4 dispersion. D4 correction is not available for MACE or EGRET models.
No periodic systems. These models do not support periodic boundary conditions.
Limited elements. MACE-OFF23 and EGRET cover 7 elements; MACE-OMol covers 17 elements. For broader coverage, use uma.