Find DeePMD-kit C/C++ library from CMake Create a model in TensorFlow Create a model in other backends Atom Type Embedding Coding Conventions CI/CD Python API OP API C++ API Namespace tensorflow Struct NeighborListData Class AtomMap Class DeepBaseModelBackend Class DeepPot Class DeepPotJAX Cla...
The project DeePMD-kit is licensed underGNU LGPLv3.0. If you use this code in any future publications, please cite this usingHan Wang, Linfeng Zhang, Jiequn Han, and Weinan E. “DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics.” Compute...
DeepModeling社区的教程:DeePMD-kit’s documentation — DeePMD-kit documentation (deepmodeling.com) 介绍视频(蔻享):王啸洋:A tutorial introduction to DeePMD-kit (koushare.com) DeePMD-kit的安装 Anaconda的安装 在Linux服务器上使用任何Python为基础的程序包都建议在Anaconda的基础上进行,包括DeePMD-kit,DP-GEN...
将分子动力学推向了10亿个原子的极限 deepmodeling/deepmd-kit: A deep learning package for many-body potential energy representation and molecular dynamics (github.com) DeePMD-kit’s documentation — DeePMD-kit documentation (deepmodeling.com)
DeePMD-kit数据中对每个原子类型是按从0开始的整数编号的。这个参数给了这样的编号系统中每个原子类型一个元素名。其次,我们需要将之前准备好的训练集的路径写入 "systems":["./data/"], 原因是我们的数据写入的文件夹叫"./data/",在当前目录中。这里DP君稍微介绍一下DeePMD-kit中data system的概念。DeePMD-kit...
6. Run MD with LAMMPS — DeePMD-kit documentation (https://docs.deepmodeling.org/projects/deepmd/en/master/getting-started/lammps.html) Lennard jones mixture (https://lammpstutorials.github.io/tutorial01.html) LAMMPS入门教程(2)——从in文件建立讲分子动力学模拟流程 - 知乎 (https://zhuanlan.zhih...
Run MDwith LAMMPS — DeePMD-kit documentation (https://docs.deepmodeling.org/projects/deepmd/en/master/getting-started/lammps.html) Lennard jones mixture (https://lammpstutorials.github.io/tutorial01.html) LAMMPS入门教程(2)——从in文件建立讲分子动力学模拟流程 - 知乎 (https://zhuanlan.zhihu.com...
6. Run MD with LAMMPS — DeePMD-kit documentation (https://docs.deepmodeling.org/projects/deepmd/en/master/getting-started/lammps.html) Lennard jones mixture (https://lammpstutorials.github.io/tutorial01.html) LAMMPS入门教程(2)——从in文件建立讲分子动力学模拟流程 - 知乎 (https://zhuanlan.zhih...
Install and use DeePMD-kit Please read theonline documentationfor how to install and use DeePMD-kit. Code structure The code is organized as follows: examples: examples. deepmd: DeePMD-kit python modules. source/lib: source code of the core library. ...
Applications of DeePMD-kit span from finite molecules to extended systems and from metallic systems to chemically bonded systems. For more information, check the documentation. Highlights in DeePMD-kit v2.0 Model compression. Accelerate the efficiency of model inference for 4-15 times. New descriptors...