A book for Learning the Foundations of LLMs

Orbital transfer and automatic multi-reference calculation for quantum chemistry

QUICK: A GPU-enabled ab intio quantum chemistry software package

Book_1_《编程不难》 | 鸢尾花书：从加减乘除到机器学习；请多多批评指正！

Semiempirical Extended Tight-Binding Program Package

Sample codes for my book on molecular dynamics simulation

Fast and flexible nonadiabatic molecular dynamics in Julia!

i-PI: a universal force engine

pytorch handbook是一本开源的书籍，目标是帮助那些希望和使用PyTorch进行深度学习开发和研究的朋友快速入门，其中包含的Pytorch教程全部通过测试保证可以成功运行