yingwaili's Stars
pyiron/pyiron
pyiron - an integrated development environment (IDE) for computational materials science.
lanl/ALF
A framework for performing active learning for training machine-learned interatomic potentials.
nikitafedik/ml_tps_si
Collection of tools/codes/data used in the article 10.26434/chemrxiv-2024-8w526
txie-93/cgcnn
Crystal graph convolutional neural networks for predicting material properties.
NWChemEx/PluginPlay
An inversion-of-control framework for developing modular scientific software.
CFN-softbio/SciBot
SciBot is a simple demo of building a domain-specific chatbot for science.
usnistgov/alignn
Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ&hl=en
SmoQySuite/SmoQyDQMC.jl
Package for performing DQMC simulations of Hubbard and Electron-Phonon Models
kulichenko-LANL/Active-Learning-Framework
owl-suite/OWL
Open-source/Oak-Ridge Wang-Landau (OWL): A suite for first-principles based Monte Carlo simulations
mstsuite/lsms
LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.
SunnySuite/Sunny.jl
Spin dynamics and generalization to SU(N) coherent states
lanl/hippynn
python library for atomistic machine learning
zierenberg/cudamuca
zierenberg/MonteCarloX.jl
This is a julia package for advanced Monte Carlo simulations of classical equilibrium and non-equilibrium processes
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.
NVIDIA/libcudacxx
[ARCHIVED] The C++ Standard Library for your entire system. See https://github.com/NVIDIA/cccl
hpc/charliecloud
Lightweight user-defined software stacks for high-performance computing.
SmallCappuccino/Lattice-Proteins
joerick/pyinstrument
🚴 Call stack profiler for Python. Shows you why your code is slow!
spack/spack
A flexible package manager that supports multiple versions, configurations, platforms, and compilers.
peastman/statmech
wztzjhn/FastKPM
Fast electronic structure solver using gradient-based probing
kbarros/Kondo
Fast simulation of the Kondo lattice model
CompFUSE/DCA
DCA++