yugang-hello's Stars
Lightning-AI/pytorch-lightning
Pretrain, finetune and deploy AI models on multiple GPUs, TPUs with zero code changes.
bw2/ConfigArgParse
A drop-in replacement for argparse that allows options to also be set via config files and/or environment variables.
shishaochen/deepmd_on_pytorch
Reproduce partial features of DeePMD-kit using PyTorch.
HoinJung/Nose-Hoover-Chain
Canonical Ensemble in Molecular Dynamics (NVT Ensemble), Nose-Hoover Chain
songbin6280/MD_NVT_NH_Python
A Python implementation of NVT MD code with Nose-Hoover Chain thermostat.
henniggroup/GASP-python
Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.
mrkllntschpp/lammps-tutorials
LAMMPS tutorials for Beginners
dspoel/Toy-MD
Python code for learning Molecular Dynamics simulations
FlyingGiraffe/vnn
Vector Neurons: A General Framework for SO(3)-Equivariant Networks
torchmd/torchmd
End-To-End Molecular Dynamics (MD) Engine using PyTorch
learningmatter-mit/NeuralForceField
Neural Network Force Field based on PyTorch
codecrafters-io/build-your-own-x
Master programming by recreating your favorite technologies from scratch.
xmu-xiaoma666/External-Attention-pytorch
🍀 Pytorch implementation of various Attention Mechanisms, MLP, Re-parameter, Convolution, which is helpful to further understand papers.⭐⭐⭐
sha256feng/mldl-md-dynamics
A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
egtai/MD_LJP
An elementary MD simulation program written in python
CompPhysVienna/n2p2
n2p2 - A Neural Network Potential Package
jacquesfize/GMatch4py
A graph matching library for Python
miracleyoo/pytorch-lightning-template
An easy/swift-to-adapt PyTorch-Lighting template. 套壳模板,简单易用,稍改原来Pytorch代码,即可适配Lightning。You can translate your previous Pytorch code much easier using this template, and keep your freedom to edit all the functions as well. Big-project-friendly as well. No need to rewrite your config in hydra.
littleyu192/MLFF_torch