Concepedia

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

Digital Discovery · 2024 · 22 citations · 16 references

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Abstract

EGraFFBench: a framework for evaluating equivariant graph neural network force fields on dynamic atomistic simulations.

References

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