Xiaoyan-Fu

Xiaoyan-Fu's Stars

• hsulab/GDPy

  Generating Deep Potential with Python

  Language:Python569

• zhangylch/REANN

  Language:Python5217

• sringe/CatINT

  1D continuum transport modeling suite, solving the PNP equation

  Language:Python62

• ReactionMechanismGenerator/RMG-Py

  Python version of the amazing Reaction Mechanism Generator (RMG).

  Language:Python389227

• nwchemgit/nwchem

  NWChem: Open Source High-Performance Computational Chemistry

  Language:Fortran501160

• vossjo/libbeef

  Library for Bayesian error estimation functionals for use in density functional theory codes

  Language:C218

• ulissigroup/finetuna

  Active Learning for Machine Learning Potentials

  Language:Python4211

• FAIR-Chem/fairchem

  FAIR Chemistry's library of machine learning methods for chemistry

  Language:Python773242

• ccxt/ccxt

  A JavaScript / TypeScript / Python / C# / PHP cryptocurrency trading API with support for more than 100 bitcoin/altcoin exchanges

  Language:Python32.6k7.5k

• academicpages/academicpages.github.io

  Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

  Language:JavaScript11.9k42.7k

• tamaswells/VASP_script

  Useful scripts for VASP

  Language:Python177110

• wolever/python-cffi-example

  A simple example Python + CFFI package (including testing, development, and packaging)

  Language:Python11813

• raman-sc/VASP

  Python program to evaluate off-resonance Raman activity using VASP code as the backend.

  Language:Python15878

• atomistic-machine-learning/schnetpack

  SchNetPack - Deep Neural Networks for Atomistic Systems

  Language:Python774214

• skorch-dev/skorch

  A scikit-learn compatible neural network library that wraps PyTorch

  Language:Jupyter Notebook5.8k388

• MDIL-SNU/SIMPLE-NN

  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)

  Language:Python4723

• jackfrued/Python-100-Days

  Python - 100天从新手到大师

  Language:Python155k52.1k

• SUNCAT-Center/catmap

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

  Language:Python93102

• pytorch/pytorch

  Tensors and Dynamic neural networks in Python with strong GPU acceleration

  Language:Python82.7k22.3k

• txie-93/cgcnn

  Crystal graph convolutional neural networks for predicting material properties.

  Language:Python639308