Molecular Dynamics · GitHub Topics

lammps / lammps

Public development project of the LAMMPS MD software package

Molecular Dynamics lammps Simulation Kokkos

C++ 2.51 k

2 天前

brucefan1983 / CUDA-Programming

Sample codes for my CUDA programming book

cuda-programming gpu-programming Molecular Dynamics

Cuda 1.73 k

4 个月前

deepmodeling / deepmd-kit

#计算机科学#A deep learning package for many-body potential energy representation and molecular dynamics

深度学习 Molecular Dynamics deepmd lammps potential-energy Python Tensorflow C++CUDA rocm computational-chemistry materials-science C Node.js PyTorch jax paddle

Python 1.68 k

5 天前

openmm / openmm

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

Simulation Molecular Dynamics

C++ 1.62 k

11 天前

MDAnalysis / mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Molecular Dynamics Python science trajectory-analysis molecular-simulation mdanalysis computational-chemistry

Python 1.43 k

5 天前

lmmentel / awesome-python-chemistry

A curated list of Python packages related to chemistry

Chemistry quantum-chemistry Molecular Dynamics Simulation computational-chemistry

1.23 k

8 个月前

FoldingAtHome / coronavirus

Folding@home COVID-19 efforts

sars-cov-2 Molecular Dynamics COVID-19

Python 1.09 k

5 年前

BradyAJohnston / MolecularNodes

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

blender geometry-nodes protein protein-structure visualisation blender-addon Molecule pdb molecular-graphics Molecular Dynamics

Python 1.03 k

12 天前

atomistic-machine-learning / schnetpack

#计算机科学#SchNetPack - Deep Neural Networks for Atomistic Systems

机器学习神经网络 quantum-chemistry Molecular Dynamics

Python 847

3 天前

mir-group / nequip

#计算机科学#NequIP is a code for building E(3)-equivariant interatomic potentials

机器学习 Molecular Dynamics computational-chemistry 深度学习 PyTorch drug-discovery materials-science

Python 741

5 天前

mdtraj / mdtraj

An open library for the analysis of molecular dynamics trajectories

Molecular Dynamics Python pdb pdb-files

Python 643

4 天前

torchmd / torchmd

#计算机科学#End-To-End Molecular Dynamics (MD) Engine using PyTorch

Molecular Dynamics 机器学习 neural-networks PyTorch pytorch-lightning

Python 632

5 个月前

brucefan1983 / GPUMD

#计算机科学#Graphics Processing Units Molecular Dynamics

Molecular Dynamics CUDA phonon gpu 机器学习 physics-simulation Simulation 神经网络 neuroevolution high-performance-computing

Cuda 582

7 天前

JuDFTteam / best-of-atomistic-machine-learning

#Awesome#🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Awesome Lists best-of-list computational-chemistry drug-discovery materials-informatics Molecular Dynamics scientific-computing scientific-machine-learning quantum-chemistry ai4science

506

4 天前

JuliaMolSim / Molly.jl

Molecular simulation in Julia

Molecular Dynamics Julia 语言 protein-structure physics-simulation molecular-simulation

Julia 431

15 天前

plumed / plumed2

Development version of plumed 2

Molecular Dynamics 插件 C++trajectory-analysis

C++ 429

7 天前

chemosim-lab / ProLIF

Interaction Fingerprints for protein-ligand complexes and more

Molecular Dynamics rdkit docking cheminformatics mdanalysis drug-discovery

Python 418

12 天前

pyiron / pyiron

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

Python Molecular Dynamics development-environment Simulation ide hdf5 lammps

Jupyter Notebook 405

7 天前

torchmd / torchmd-net

Training neural network potentials

Molecular Dynamics neural-networks transformer

Python 404

1 个月前

mir-group / allegro

#计算机科学#Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

computational-chemistry 深度学习 drug-discovery 机器学习 materials-science Molecular Dynamics PyTorch

Python 399

12 天前