James Misaka (QuantumMisaka)

QuantumMisaka

Geek Repo

Company:PKU(CCME)

Location:China

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James Misaka's starred repositories

drawio-desktop

Official electron build of draw.io

Language:JavaScriptLicense:Apache-2.0Stargazers:49261Issues:526Issues:1443

How-To-Ask-Questions-The-Smart-Way

本文原文由知名 Hacker Eric S. Raymond 所撰寫,教你如何正確的提出技術問題並獲得你滿意的答案。

Language:JavaScriptLicense:MITStargazers:30306Issues:416Issues:30

chatgpt-on-wechat

基于大模型搭建的聊天机器人,同时支持 微信公众号、企业微信应用、飞书、钉钉 等接入,可选择GPT3.5/GPT-4o/GPT4.0/ Claude/文心一言/讯飞星火/通义千问/ Gemini/GLM-4/Claude/Kimi/LinkAI,能处理文本、语音和图片,访问操作系统和互联网,支持基于自有知识库进行定制企业智能客服。

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zotero-better-bibtex

Make Zotero effective for us LaTeX holdouts

Language:TypeScriptLicense:MITStargazers:5149Issues:48Issues:2160

thuthesis

LaTeX Thesis Template for Tsinghua University

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spack

A flexible package manager that supports multiple versions, configurations, platforms, and compilers.

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ML_Notes

机器学习算法的公式推导以及numpy实现

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pyscf

Python module for quantum chemistry

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psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

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schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

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nwchem

NWChem: Open Source High-Performance Computational Chemistry

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dpdata

Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.

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catmap

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

Language:PythonLicense:GPL-3.0Stargazers:93Issues:20Issues:77

CPP

《C++ Primer Plus 第6版(中文版)》原书代码、习题答案和个人笔记,仅供学习和交流。

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CatKit

General purpose tools for high-throughput catalysis

Language:PythonLicense:GPL-3.0Stargazers:83Issues:13Issues:18

GradDFT

GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

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chenggroup.github.io

XMU Chenglab Wiki

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sella

A Python software package for saddle point optimization and minimization of atomic systems.

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calphy

A Python library and command line interface for automated free energy calculations

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TChem

TChem - A Software Toolkit for the Analysis of Complex Kinetic Models

Language:Jupyter NotebookLicense:BSD-2-ClauseStargazers:52Issues:9Issues:0

Energy_Diagram_Plotter_CDXML

A tool to create pixel-accurate energy diagrams as ChemDraw object

Language:PythonLicense:NOASSERTIONStargazers:49Issues:2Issues:6

ai2-kit

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

Language:PythonLicense:MITStargazers:47Issues:3Issues:1

DeePTB

DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.

Language:PythonLicense:LGPL-3.0Stargazers:44Issues:3Issues:34

dpgen2

2nd generation of the Deep Potential GENerator

Language:PythonLicense:LGPL-3.0Stargazers:31Issues:7Issues:32

ATST-Tools

Advanced ASE Transition State Tools for ABACUS

abacus-user-guide

ABACUS开源软件的中文用户文档

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abacus-test

do the performance test of ABACUS

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

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