EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations

no code implementations • 3 Oct 2023 • Vaibhav Bihani, Utkarsh Pratiush, Sajid Mannan, Tao Du, Zhimin Chen, Santiago Miret, Matthieu Micoulaut, Morten M Smedskjaer, Sayan Ranu, N M Anoop Krishnan

In addition to our thorough evaluation and analysis on eight existing datasets based on the benchmarking literature, we release two new benchmark datasets, propose four new metrics, and three challenging tasks.

Atomic Forces Benchmarking +1