DeePMD-kit是一个开源软件包,用于利用神经网络势能进行分子动力学(MD)模拟。该软件包于2017年首次发布^{29} ,自那以后经历了快速发展,并得到了许多开发者的贡献。DeePMD-kit实现了一系列被称为深度势能(DP)模型的MLP模型^{9,10,51-54} ,已被广泛应用于物理学、化学、生物学和材料科学等领域,用于研究各种原子...
历经两年时间,近日,来自37个机构的47名研究者共同完成了题为DeePMD-kit v2: A software package for Deep Potential models的论文,并在arXiv上预发表[2]。 论文共分五节: Introduction一节回顾了机器学习势能模型及相关软件的发展,总结了迄今为止DeePMD-kit主要的功能和应用; Features一节以数学公式的形式,从自然...
"DeePMD-kit v2: A software package for deep potential models." J. Chem. Phys. 159 (2023): 054801. In addition, please follow the bib file to cite the methods you used. Deep Potential in a nutshell The goal of Deep Potential is to employ deep learning techniques and realize an inter...
Deepmd-kit 此教程适用版本:v3.0.0 v3.0.0a0 v3.0.0b0 v3.0.0b1 v3.0.0b2 v3.0.0b3 v3.0.0b4 v3.0.0rc0 同时也适用于v2.2.11 但是v2版本不支持torch 仅支持tensorflow,所以以下内容中和torch有关的安装均不可用。 这里只讲GPU适配的,CPU版本安装并不复杂,就不做过多介绍了。 官网:https://docs....
"DeePMD-kit v2: A software package for Deep Potential models." arXiv:2304.09409. In addition, please follow the bib file to cite the methods you used. Deep Potential in a nutshell The goal of Deep Potential is to employ deep learning techniques and realize an inter-atomic potential energy ...
2. Data In this section, we will introduce how to convert the DFT labeled data into the data format used by DeePMD-kit. The DeePMD-kit organize data in systems. Each system is composed by a number of frames. One may roughly view a frame as a snap short on an MD trajectory, but...
Rhys E. A. Goodall, Wenshuo Liang, Anurag Kumar Singh, Sikai Yao, Jingchao Zhang, Renata Wentzcovitch, Jiequn Han, Jie Liu, Weile Jia, Darrin M. York, Weinan E, Roberto Car, Linfeng Zhang, Han Wang. "DeePMD-kit v2: A software package for deep potential models." J. Chem. Phys. ...
York, Weinan E, Roberto Car, Linfeng Zhang, Han Wang. “DeePMD-kit v2: A software package for Deep Potential models.” arXiv:2304.09409. In addition, please follow this page to cite the methods you used.Getting Started Getting Started 1. Easy install 1.1. Install off-line packages 1.2. ...
同时也适用于v2.2.11 但是v2版本不支持torch 仅支持tensorflow,所以以下内容中和torch有关的安装均不可用。 这里只讲GPU适配的,CPU版本安装并不复杂,就不做过多介绍了。 官网:https://docs.deepmodeling.com/projects/deepmd/en/master/install/install-from-source.html ...
今天,DP团队正式发布DeepModeling社区备受关注的软件DeePMD-kit的新版本v2.0.0。 本次大版本更新是对DeePMD-kit的一次系统升级。作为AI+分子模拟领域的领跑者,DeePMD-kit v2.0.0将以开源的方式,为社区开发者和用户提供更灵活的硬件支持、更高效的训练推断、更丰富的模型架构。