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Signed-off-by: Jinzhe Zeng <[email protected]>
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njzjz committed Jan 25, 2024
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<span style="font-size:larger;">DeePMD-kit Manual</span>
# DeePMD-kit
========
[![GitHub release](https://img.shields.io/github/release/deepmodeling/deepmd-kit.svg?maxAge=86400)](https://github.com/deepmodeling/deepmd-kit/releases)
[![offline packages](https://img.shields.io/github/downloads/deepmodeling/deepmd-kit/total?label=offline%20packages)](https://github.com/deepmodeling/deepmd-kit/releases)
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[![docker pull](https://img.shields.io/docker/pulls/deepmodeling/deepmd-kit)](https://hub.docker.com/r/deepmodeling/deepmd-kit)
[![Documentation Status](https://readthedocs.org/projects/deepmd/badge/)](https://deepmd.readthedocs.io/)

## Table of contents
- [About DeePMD-kit](#about-deepmd-kit)
- [Highlights in v2.0](#highlights-in-deepmd-kit-v2.0)
- [Highlighted features](#highlighted-features)
- [License and credits](#license-and-credits)
- [Deep Potential in a nutshell](#deep-potential-in-a-nutshell)
- [Download and install](#download-and-install)
- [Use DeePMD-kit](#use-deepmd-kit)
- [Code structure](#code-structure)
- [Troubleshooting](#troubleshooting)

## 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-efficiency dilemma in molecular simulations. Applications of DeePMD-kit span from finite molecules to extended systems and from metallic systems to chemically bonded systems.

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