Breadcrumbs deepmd-kit /doc /inference / cxx.mdTop File metadata and controls Preview Code Blame 148 lines (116 loc) · 4.4 KB Raw C/C++ interface :::{note} See Environment variables for the runtime environment variables. ::: C++ interface The C++ interface of DeePMD-kit is also availab...
A deep learning package for many-body potential energy representation and molecular dynamics - deepmd-kit/doc/third-party/ipi.md at paddle · deepmodeling/deepmd-kit
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 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...
DeepMD-kit 是一款实现深度势能(Deep Potential)的软件。虽然网上已经有很多关于DeepMD-kit的资料和信息以及官方指导文档,但是对于小白用户仍不是很友好。今天,这篇教程将在五分钟内带你入门DeepMD-kit。 首先让我们先关注一下DeepMD-kit的训练流程: 数据准备->训练->冻结/压缩模型 ...
deepmd-kit / doc / use-deepmd-kit.md use-deepmd-kit.md18.99 KB 一键复制编辑原始数据按行查看历史 Han Wang提交于4年前.restructure the readme. Fix bugs in argcheck Use DeePMD-kit Prepare data Train a model Write the input script Training ...
Projects Security Insights Additional navigation options Files master .github backend data deepmd deepmd_utils doc _static data development freeze compress.md freeze.md index.md index.rst getting-started images inference install model nvnmd test
A deep learning package for many-body potential energy representation and molecular dynamics - deepmd-kit/doc/train/gpu-limitations.md at paddle · deepmodeling/deepmd-kit
If True, the input data has the mixed_type format (see doc/model/train_se_atten.md), in which frames in a system may have different natoms_vec(s), with the same nloc. Returns coord_out The coordinates after sorting atom_type_out The atom types after sorting idx_map The index ...
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...