feat: new benchmark testing molecular dynamics stability of organic molecules and peptides

[lwehrhan]

Summary

This benchmark tests if an MLIP can run stable simulations of various organic small molecules and peptides (in vacuum and in solution), as well as of a protein in vacuum. For more information see the MLIP audit docs.

Interactive features

For now just a table with MAE.

Category

Molecular Dynamics

Data availability

Data is published on MLIP Audit HuggingFace.

Computational cost

High: 8 molecular dynamics simulations of 100 ps (100.000 inference calls) with system sizes up to 2800 atoms.