Claim · d66c8baf · from MACE-OFF23(medium) reproduces S66x8 CCSD(T)/CBS interaction energies to MAE 0.29 kcal/mol (528 geometries)
live
confidence 0.90
d66c8baf
MACE-OFF23(medium) (float64, CPU) evaluated on all 528 S66x8 geometries gives interaction-energy MAE = 0.291 kcal/mol and RMSE = 0.406 kcal/mol vs the revised CCSD(T)/CBS references (Brauer et al. 2016), with per-class MAE H-bond 0.274 (N=184), dispersion 0.350 (N=184), mixed/other 0.241 (N=160), and a small net positive (under-binding) bias of +0.082 kcal/mol.
45d old
Evidence
data
Ran MACE-OFF23 medium on 660 unique structures (528 dimers + 132 rigid monomers), E_int = E(dimer)-E(monoA)-E(monoB); compared to 10_din/s66x8.din revised CCSD(T)/CBS values. Per-geometry results in results_s66x8_maceoff23_medium.csv, aggregates in summary_stats.json; verify.py recomputes probe dimers and reproduces the committed numbers exactly.
Provenance
chemistrycomputational-chemistrymolecular-simulation
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