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ModelZoo
DeePMD_bladedisc
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16959638
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16959638
authored
Nov 27, 2023
by
zhangqha
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DeePMD-kit是深度势能分子动力学的开源项目。分子动力学是一套分子模拟方法,该方法主要依靠牛顿力学来模拟分子体系的运动。分子动力学在微观世界模拟中起着承载作用,在物理、化学、生物、材料科>学以及力学等领域都有着非常重要的应用。
深势科技成功将DeePMD-kit进行了并行化,首次实现了具有AIMD精度的第一性原理分子动力学模拟的商业与原子规模的应用,为分子动力学提供了革命性的高性能解决方案。


## 算法原理
DeePMD-kit使用第一性原理计算的输入、输出结果来训练模型。
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