EGraFFBench: evaluation of equivariant graph neural network force fields for atomistic simulations
Vaibhav Bihani, Sajid Mannan, Utkarsh Pratiush, Tao Du, Zhimin Chen, Santiago Miret, M. Micoulaut, Morten M. Smedskjær, Sayan Ranu, N. M. Anoop Krishnan
Abstract
EGraFFBench: a framework for evaluating equivariant graph neural network force fields on dynamic atomistic simulations.
Topics & Concepts
Equivariant mapComputer scienceGraphArtificial neural networkStatistical physicsMathematicsPhysicsArtificial intelligenceTheoretical computer sciencePure mathematicsMachine Learning in Materials ScienceAdvanced Electron Microscopy Techniques and ApplicationsNuclear Materials and Properties