Model Selection(pick 2–3)
MACE-MP-0 — Materials (89 elements)
MACE-OFF — Organic (H, C, N, O, F, P, S, Cl, Br, I)
Custom Model
All calculations run at float64 precision on CPU for fair comparison.
Structures(27 total)
Si
Cu
NaCl
Fe
C
H2O
C2H5OH
CH4
C6H6
C9H8O4
(H2O)2
(CH4)2
Cu (slab)
Si (slab)
AuCu3
Al2Cu
AlFe
NiTi
AlTi
Al3Ni
AlNi
Al
Cu
Au
Ni
Ti
Fe
Your Structures
Drop or browse .xyz, .cif, .poscar, .pdb
2 models × 27 structures = 54 calculations
Inspired by ml-peg and STFC MLIP Testing