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This ISSUE is the task of PaddlePaddle Hackathon, pleasedipole,polarization/se_e3 on paddle+deepmd+lammps. For more information, please refer to the official website PaddlePaddle Hackathon 2 .
Summary
This ISSUE is the task of PaddlePaddle Hackathon, pleasedipole,polarization/se_e3 on paddle+deepmd+lammps. For more information, please refer to the official website PaddlePaddle Hackathon 2 .
Detailed Description
(此 ISSUE 为 PaddlePaddle Hackathon 第二期活动的任务 ISSUE,更多详见 【PaddlePaddle Hackathon 第二期】任务总览)
【任务内容】
在paddle+deepmd+lammps上跑通dipole,polarization/se_e3, hybrid的势函数模型,构建基于paddle的势函数模型,以水分子为例
任务难度:困难
【提交的内容】
设计方案,提交至 community/rfcs目录下
一个 zip 文件,其中包含:
一份显示结果、性能分析、简要概述流程的报告。
代码文件、结果文件。
【技术要求】
【参考内容】
deepmd的paddle分支
lammps官网
paddle官网
可能的解决方案:参考最新deepmd-master分支下dipole,polarization,se_e3, hybrid相应的文件及已有的se_a相关的模型文件
基于官网的势函数模型
1.https://docs.deepmodeling.org/projects/deepmd/en/master/model/train-fitting-tensor.html;
2.https://docs.deepmodeling.org/projects/deepmd/en/master/model/train-se-e3.html;
3.https://docs.deepmodeling.org/projects/deepmd/en/master/model/train-hybrid.html
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