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k-意味着在指纹基础上的配置选择中对合适的原子间潜力进行聚类.

Miroslav Lebeda1,2, Jan Drahokoupil1,3, Ludvík Löbel3

  • 1Department of Physics, Faculty of Mechanical Engineering, Czech Technical University in Prague, Technická 4, Prague 6 16607, Czech Republic.

Journal of chemical theory and computation
|November 19, 2024
PubMed
概括

K-means集群有效地选择了不同的原子配置,提高了材料科学模拟的原子间潜力的准确性. 这种方法需要比随机选择更少的配置来准确地预测能量和力.

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