Summary
This benchmark tests the ability of an MLIP to keep aromatic rings planar during molecular dynamics. For each of a set of small organic molecules with aromatic rings, a molecular dynamics simulation is run starting from a QM-optimised reference geometry, and the deviation of the ring atoms from their best-fit plane is measured over the trajectory. Aromatic rings are planar, so a well behaved potential keeps this deviation small; a lower average deviation is better.
Interactive features
Histogram of the ring planarity deviations sampled along the trajectories, per model.
Category
Molecular Dynamics
Data availability
Input structures available in the MLIP Audit benchmark suite. Reference geometries are selected from the QM9 dataset.
Computational cost
One MD simulation per molecule, each 1,000,000 steps.
Summary
This benchmark tests the ability of an MLIP to keep aromatic rings planar during molecular dynamics. For each of a set of small organic molecules with aromatic rings, a molecular dynamics simulation is run starting from a QM-optimised reference geometry, and the deviation of the ring atoms from their best-fit plane is measured over the trajectory. Aromatic rings are planar, so a well behaved potential keeps this deviation small; a lower average deviation is better.
Interactive features
Histogram of the ring planarity deviations sampled along the trajectories, per model.
Category
Molecular Dynamics
Data availability
Input structures available in the MLIP Audit benchmark suite. Reference geometries are selected from the QM9 dataset.
Computational cost
One MD simulation per molecule, each 1,000,000 steps.