yingwaili

yingwaili's Stars

• pyiron/pyiron

  pyiron - an integrated development environment (IDE) for computational materials science.

  Language:Jupyter Notebook35546

• lanl/ALF

  A framework for performing active learning for training machine-learned interatomic potentials.

  Language:Python2912

• nikitafedik/ml_tps_si

  Collection of tools/codes/data used in the article 10.26434/chemrxiv-2024-8w526

  Language:Python1

• txie-93/cgcnn

  Crystal graph convolutional neural networks for predicting material properties.

  Language:Python628304

• NWChemEx/PluginPlay

  An inversion-of-control framework for developing modular scientific software.

  Language:C++102

• CFN-softbio/SciBot

  SciBot is a simple demo of building a domain-specific chatbot for science.

  Language:Python288

• usnistgov/alignn

  Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ&hl=en

  Language:Python21379

• SmoQySuite/SmoQyDQMC.jl

  Package for performing DQMC simulations of Hubbard and Electron-Phonon Models

  Language:Julia283

• kulichenko-LANL/Active-Learning-Framework

  1

• owl-suite/OWL

  Open-source/Oak-Ridge Wang-Landau (OWL): A suite for first-principles based Monte Carlo simulations

  Language:C++158

• mstsuite/lsms

  LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.

  Language:Roff2717

• SunnySuite/Sunny.jl

  Spin dynamics and generalization to SU(N) coherent states

  Language:Julia7919

• lanl/hippynn

  python library for atomistic machine learning

  Language:Python6523

• zierenberg/cudamuca

  Language:HTML2

• zierenberg/MonteCarloX.jl

  This is a julia package for advanced Monte Carlo simulations of classical equilibrium and non-equilibrium processes

  Language:Julia4

• ageron/handson-ml2

  A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.

  Language:Jupyter Notebook27.6k12.7k

• NVIDIA/libcudacxx

  [ARCHIVED] The C++ Standard Library for your entire system. See https://github.com/NVIDIA/cccl

  Language:C++2.3k187

• hpc/charliecloud

  Lightweight user-defined software stacks for high-performance computing.

  Language:Shell31061

• SmallCappuccino/Lattice-Proteins

  Language:Jupyter Notebook1

• joerick/pyinstrument

  🚴 Call stack profiler for Python. Shows you why your code is slow!

  Language:Python6.4k227

• spack/spack

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

  Language:Python4.2k2.2k

• peastman/statmech

  Language:Jupyter Notebook11834

• wztzjhn/FastKPM

  Fast electronic structure solver using gradient-based probing

  Language:C++31

• kbarros/Kondo

  Fast simulation of the Kondo lattice model

  Language:C++31

• CompFUSE/DCA

  DCA++

  Language:C++3428