Dez 10, 2023
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Sprecher:in · 0 Follower:innen
Sprecher:in · 0 Follower:innen
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Sprecher:in · 0 Follower:innen
Sprecher:in · 0 Follower:innen
Sprecher:in · 0 Follower:innen
Sprecher:in · 0 Follower:innen
As semiconductor devices become miniaturized and their structures become more complex, there is a growing need for large-scale atomic-level simulations to reduce trial and error during development.Although machine learning force fields (MLFFs) can meet the requirements for this simulation's accuracy and scale, there are no open benchmarks for semiconductor materials.We present comprehensive benchmark suite which consists of two semiconductor material datasets and 10 MLFF models with 6 evaluation metrics. We select two important semiconductor thin film materials silicon nitride and hafnium oxideand generated datasets through computationally expensive density functional theory simulations under various scenarios with the cost of 2.6k GPU days.Because MLFF models have evolved rapidly in recent years, we provide a variety of architectures as baseline: descriptor-based fully connected neural networks and graph neural networks with rotation invariant or equivariant features.Moreover, we assess not only the accuracy of energy/force predictions but also five additional simulation indicators to determine the practical applicability of MLFF models in real molecular dynamics simulations.Our benchmark suite is open-sourced to facilitate further work.As semiconductor devices become miniaturized and their structures become more complex, there is a growing need for large-scale atomic-level simulations to reduce trial and error during development.Although machine learning force fields (MLFFs) can meet the requirements for this simulation's accuracy and scale, there are no open benchmarks for semiconductor materials.We present comprehensive benchmark suite which consists of two semiconductor material datasets and 10 MLFF models with 6 eval…
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