zhenyuanzhaothu

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

pymatgen-1

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

mdgo

A codebase for classical molecular dynamics (MD) simulation setup and results analysis.

Computational_Chemistry

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

reacnetgenerator

an automatic reaction network generator for reactive molecular dynamics simulation

seucourseshare

东南大学课程共享计划

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

dface

Deep learning face detection and recognition, implemented by pytorch. (pytorch实现的人脸检测和人脸识别)

ImageProcessing-Python

该资源为作者在CSDN的撰写Python图像处理文章的支撑，主要是Python实现图像处理、图像识别、图像分类等算法代码实现，希望该资源对您有所帮助，一起加油。

faceRecognition

利用OpenCV、CNN进行人脸识别

lib-pku.github.io

北京大学课程资料整理

for_install_lammps

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

atomify

Real time molecular dynamics in the browser using LAMMPS

atomify

Atomify - a realtime LAMMPS visualizer

lammps-tutorials

LAMMPS tutorials for Beginners

lammps

Public development project of the LAMMPS MD software package

MCM-ICM

2004-2020美赛O奖论文

Algorithms_MathModels

【国赛】【美赛】数学建模相关算法 MATLAB实现（2018年初整理）

Fatigue-Driven-Detection-Based-on-CNN

本科毕设内容：基于卷积神经网络的疲劳驾驶检测。

viscosity_md

Code for running NEMD simulation on LAMMPS and post-processing the results to compute viscosity

lammps-data-processing

针对开源模拟软件Lammps导出的数据文件，个人采用Python脚本进行数据处理并科研绘图，并取得相关的论文成果。

pizza

Pizza.py is a loosely integrated collection of tools written in Python, many of which provide pre- and post-processing capability for the LAMMPS molecular dynamics package.

mddatasetbuilder

A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.

calc-ir-spectra-from-lammps

This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.

lammps-web

A web version of LAMMPS.

lammps-USER-CONP2

updated constant potential plugin for LAMMPS

lammps_graphene

Lammps tutorial: graphene simulations