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adcc

adcc: Seamlessly connect your program to ADC

aho

This is a repository for paper "Towards Data-driven Design of Asymmetric Hydrogenation of Olefins: Database and Hierarchical Learning".

atom

:atom: The hackable text editor

avogadro

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.

chatgpt-advanced

A browser extension that augments your ChatGPT prompts with web results.

chatpaper

Use ChatGPT to summarize the arXiv papers. 全流程加速科研，利用chatgpt进行论文总结+润色+审稿+审稿回复

chatreviewer

ChatReviewer: 使用ChatGPT分析论文优缺点，提出改进建议

edgegpt

Reverse engineered API of Microsoft's Bing Chat AI

entdecker

EnTdecker platform

g09tools

Tools for submission and recovering of Gaussian software

gpt-code-ui

An open source implementation of OpenAI's ChatGPT Code interpreter

gpt_academic

为ChatGPT/GLM提供图形交互界面，特别优化论文阅读/润色/写作体验，模块化设计，支持自定义快捷按钮&函数插件，支持Python和C++等项目剖析&自译解功能，PDF/LaTex论文翻译&总结功能，支持并行问询多种LLM模型，支持清华chatglm等本地模型。兼容复旦MOSS, llama, rwkv, 盘古, newbing, claude等

hosts

镜像：https://scaffrey.coding.net/p/hosts/git / https://git.qvq.network/googlehosts/hosts

moleculargsm

code for single-ended and double-ended molecular GSM

molsimplify

molSimplify code

neb_visualize

script to visualize results from an ORCA NEB run

nwchem

NWChem: Open Source High-Performance Computational Chemistry

pygsm

Thermal and photochemical reaction path optimization and discovery

pyqchem

A Python module for scripting with Q-Chem

qc_tools

This small repository provides functionality for calculating the charge transfer integrals between two molecules.

runoob-pdf-

爬取菜鸟教程网站并转PDF__python_crawer_by_chrome

scripts

This repository is for scripts developed by the group so that we do not waste time reinventing the wheel.

test

tools-for-g09.bash

Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09.

tools-for-g16.bash

A collection of tools for the help with Gaussian 16.

vasp-script

xtb

Semiempirical Extended Tight-Binding Program Package