hc317

hc317's Stars

• tblite/tblite

  Light-weight tight-binding framework

  Language:Fortran9635

• SINGROUP/dscribe

  DScribe is a python package for creating machine learning descriptors for atomistic systems.

  Language:C++39789

• networkx/networkx

  Network Analysis in Python

  Language:Python14.8k3.2k

• HIPS/autograd

  Efficiently computes derivatives of NumPy code.

  Language:Python7k910

• openmm/openmm

  OpenMM is a toolkit for molecular simulation using high performance GPU code.

  Language:C++1.5k521

• openmopac/mopac

  Molecular Orbital PACkage

  Language:Fortran12132

• kaist-amsg/LocalRetro

  Retrosynthesis prediction for organic molecules with LocalRetro

  Language:Python8124

• qcscine/chemoton

  Language:Python404

• Eugeny/tabby

  A terminal for a more modern age

  Language:TypeScript58.8k3.4k

• eljost/pysisyphus

  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

  Language:Python9633

• duartegroup/autodE

  automated reaction profile generation

  Language:Python16851

• kyunghoonlee777/pyMCD

  python code for Multi-Coordinate Driving (MCD) method

  Language:Python82

• jrschmidt2/micki

  Object-oriented microkinetic modeling package using ASE

  Language:Python219

• lasphub/AI-Cat

  AI Cat for heterogenous reaction mechanism prediction

  Language:Python41

• microsoft/AI-For-Beginners

  12 Weeks, 24 Lessons, AI for All!

  Language:Jupyter Notebook34.4k5.8k

• d2l-ai/d2l-zh

  《动手学深度学习》：面向中文读者、能运行、可讨论。中英文版被70多个国家的500多所大学用于教学。

  Language:Python62.4k10.9k

• krahets/hello-algo

  《Hello 算法》：动画图解、一键运行的数据结构与算法教程。支持 Python, Java, C++, C, C#, JS, Go, Swift, Rust, Ruby, Kotlin, TS, Dart 代码。简体版和繁体版同步更新，English version ongoing

  Language:Java96.6k12.2k

• zhangylch/EANN

  Language:Python175

• m0baxter/DMC

  Diffusion Monte Carlo method

  Language:C++106

• google/active-learning

  Language:Python1.1k206

• whitead/dmol-book

  Deep learning for molecules and materials book

  Language:Jupyter Notebook609120

• charnley/rmsd

  Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

  Language:Python495114

• deepmodeling/deepmd-kit

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

  Language:C++1.5k505

• chenglu66/lr

  基于LR的优化方法：梯度下降法，随机梯度下降法，牛顿法，LBFGS，BFGS

  Language:Python3317

• yixuan/LBFGSpp

  A header-only C++ library for L-BFGS and L-BFGS-B algorithms

  Language:C++537103

• grimme-lab/xtb

  Semiempirical Extended Tight-Binding Program Package

  Language:Fortran570144

• zhangylch/REANN

  Language:Python5217

• loveunk/Deep-learning-books

  Books for machine learning, deep learning, math, NLP, CV, RL, etc

  3.3k

• dragen1860/TensorFlow-2.x-Tutorials

  TensorFlow 2.x version's Tutorials and Examples, including CNN, RNN, GAN, Auto-Encoders, FasterRCNN, GPT, BERT examples, etc. TF 2.0版入门实例代码，实战教程。

  Language:Jupyter Notebook6.4k2.2k

• dragen1860/Deep-Learning-with-TensorFlow-book

  深度学习入门开源书，基于TensorFlow 2.0案例实战。Open source Deep Learning book, based on TensorFlow 2.0 framework.

  Language:Jupyter Notebook13.2k4.1k