Struct Documentation deepmd_exception_oom deepmd_exception_oom::deepmd_exception_oom() deepmd_exception_oom::deepmd_exception_oom() Template Struct EwaldParameters Struct Documentation EwaldParameters EwaldParameters::rcut EwaldParameters::beta EwaldParameters::spacing Struct InputNlist Struct Documentation Inpu...
DeePMD-kit is a package written in Python/C++, designed to minimize the effort required to build deep learning based model of interatomic potential energy and force field and to perform molecular dynamics (MD). This brings new hopes to addressing the accuracy-versus-efficiency dilemma in molecular...
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...
Suggested Reading DeePMD-kit documentation Deep Learning Frameworks Documentation - Running A Container NGC Container User Guide
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)
如果你想了解更多参数的设置详情,可以参考: 4.3. Training Parameters - DeePMD-kit documentation 欢迎大家继续关注干货满满的专栏哦,喜欢的话欢迎点赞哦! DP视角:是不是已经迫不及待的要试试了呢?还有大量教程正在赶来! 原文:2020-07-13,审校:2021-01-26...
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...
Please read the online documentation for 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. source/op: Operator (OP) implementation. source/api_cc: source code...