The C++ interface of DeePMD-kit is also available for the model interface, which is considered faster than the Python interface. An example infer_water.cpp is given below: #include "deepmd/DeepPot.h" int main(){ deepmd::DeepPot dp ("graph.pb"); std::vector<double > coord = {1., ...
while the second sub-table takes 100 * stride as it's uniform stride. The range of the first table is automatically detected by DeePMD-kit, while the second table ranges from the first table's upper boundary(upper) to the extrapolate(parameter) * upper. Finally, we added a check frequency...
doc_train_input() freeze() make_model_devi() neighbor_stat() start_dpgui() test() train_dp() transfer() Submodules deepmd.entrypoints.compress module deepmd.entrypoints.convert module deepmd.entrypoints.doc module deepmd.entrypoints.freeze module ...
DeePMD-kit是一个强大的开源软件包,它使用被称为深度势能模型(DeepPotential,简称DP)的机器学习势能(MLP)来促进分子动力学模拟。该软件包于2017年发布,并广泛应用于物理学、化学、生物学和材料科学领域,用于研究原子尺度体系。DeePMD-kit的当前版本提供了许多先进功能,如DeepPot-SE模型、基于注意力机制的描述符、混合...
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...
Deepmd-kit 是一款利用深度学习训练第一性原理数据得到势能模型的软件。其精致严谨的模型构造和高效自动的深度学习框架,使得产生的势能模型可以兼顾量子力学的精度和传统经验力场的效率。 - 飞桨AI Studio - 人工智能学习与实训社区
本文先介绍 python 包的构建配方(recipe)。在deepmd-kit-feedstock这一项目中,recipe文件夹下包括conda_build_config.yaml和meta.yaml两个 YAML 文件,其中conda_build_config.yaml包含了构建变量,而meta.yaml包含了构建的元信息。 我们来看一看conda_build_config.yaml这个文件: ...
Deepmd-kit 是一款利用深度学习训练第一性原理数据得到势能模型的软件。其精致严谨的模型构造和高效自动的深度学习框架,使得产生的势能模型可以兼顾量子力学的精度和传统经验力场的效率。 - 飞桨AI Studio
DeePMD-kit About DeePMD-kit 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-...
https://github.com/deepmodeling/deepmd-kit/blob/master/doc/install/install-from-source.md 三、docker安装 安装CPU版本 docker pull ghcr.io/deepmodeling/deepmd-kit:2.0.0_cpu 安装GPU版本 dockerpull ghcr.io/deepmodeling/deepmd-kit:2.0.0_cuda10.1_gpu...