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最近在学习搞vasp的机器学习力场功能，有些问题想和大家讨论一下。首先模型训练，我在vasp的官方教程里看到的建议是这样的：“- When the system contains different components, train them separately first. For instance, when the system has a surface of a crystal and a molecule binding on that surface. First, train the bulk crystal, then the surface, next the isolated molecule, and finally the entire system. This way a significant amount of ab-initio calculation can be saved in the computationally most expensive combined system.
”但是这里的话应该是怎么理解呢，训练完bulk和surface之后，是用surface训练之后的ML_ABNj继续接着训练molecule还是另外单独训练molecule，之后把两部分的ML_ABN
合并到一起训练整个model呢？希望大家多多给建议和交流
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发表于 Post on 2023-3-30 13:37:54
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