EGraFFBench: analysis of equivariant graph neural community power fields for atomistic simulations

Digital Discovery, 2024, 3,759-768
DOI: 10.1039/D4DD00027G, Paper

Open Access

&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Vaibhav Bihani, Sajid Mannan, Utkarsh Pratiush, Tao Du, Zhimin Chen, Santiago Miret, Matthieu Micoulaut, Morten M. Smedskjaer, Sayan Ranu, N. M. Anoop Krishnan
EGraFFBench: a framework for evaluating equivariant graph neural network force fields on dynamic atomistic simulations.
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