Summary
This benchmark tests the ability of an MLIP to reproduce the correct water radial distribution function is a simulation of a bulk water box of 500 molecules over a 500 ps simulation.
Interactive features
Line plot comparing RDF profiles.
Category
Molecular Dynamics
Data availability
Input structures available in the MLIP Audit benchmark suite (or Huggingface page).
Computational cost
High: MD simulation with a box of 1500 atoms.
Additional context
No response
Summary
This benchmark tests the ability of an MLIP to reproduce the correct water radial distribution function is a simulation of a bulk water box of 500 molecules over a 500 ps simulation.
Interactive features
Line plot comparing RDF profiles.
Category
Molecular Dynamics
Data availability
Input structures available in the MLIP Audit benchmark suite (or Huggingface page).
Computational cost
High: MD simulation with a box of 1500 atoms.
Additional context
No response