Benchmarks

The MLIPAudit benchmark suite is organized into three main categories: General, Small Molecules, and Biomolecules, reflecting the diversity of systems and scientific questions addressed. Each category contains a curated set of benchmarks tailored to the unique properties and challenges of its system class.

Check out the page Tutorial: Adding a new benchmark to learn how to implement your own benchmarks.

• General
  • Stability
  • Scaling
• Small Molecules
  • Conformer Selection
  • Dihedral scan
  • Noncovalent Interactions
  • Ring planarity
  • Tautomers
  • Reference geometry stability
  • Bond length distribution
  • Reactivity
  • Nudged elastic band
• Molecular Liquids
  • Radial distribution function
• Biomolecules
  • Folding Stability
  • Protein Sampling