Diatomics

Data validation for this task is less mature than for discovery; interpret the results with caution.

The PBE/r2SCAN DFT reference curves are documented in the DFT reference provenance note, including the VASP setup, spin-ladder generation, warm-start strategy, postprocessing, and quality checks. The TMI page shows each reference curve’s per-atom magnetic moments vs separation, useful for spotting residual SCF spin-state artifacts and for benchmarking spin-aware MLIPs. Expert advice on how the DFT reference curves might be improved would be appreciated (thanks to Andrew Rosen for guidance on obtaining correct dimer PECs)!

Leaderboard metrics use the Materials Project elements between H and U. Po, At, Rn, Fr, and Ra are excluded to keep the scored set compatible with MP-derived training data. Self-consistency metrics (smoothness, flips, jumps) average over this set. Reference-relative PBE errors additionally exclude curves that fail a smoothness quality gate (energy jump ≥ 1.5 eV and ≥ 3 energy-difference sign flips inside the scored window). SCF convergence issues can make these references too jumpy to score models against. Curves excluded from metrics are still shown in the plots. Models missing curves within the scored set (marked *) are scored on their remaining elements.

With thanks to MLIP Arena by Yuan Chiang, who first benchmarked MLIPs on self-consistency metrics of homonuclear diatomic curves and inspired this task.

We welcome backfill PRs from model authors for models still missing diatomic metrics; see the diatomics runner, calculator registry, and model enum.