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  • title: Benchmark of Machine Learning Force Fields for Semiconductor Simulations: Datasets, Metrics, and Comparative Analysis
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            Benchmark of Machine Learning Force Fields for Semiconductor Simulations: Datasets, Metrics, and Comparative Analysis
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            Benchmark of Machine Learning Force Fields for Semiconductor Simulations: Datasets, Metrics, and Comparative Analysis

            Dez 10, 2023

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            Geonu Kim

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            Byunggook Na

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            GK

            Gunhee Kim

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            Über

            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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            NeurIPS 2023

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