Public development project of the LAMMPS MD software package
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Oct 16, 2025 - C++
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Molecular Dynamics
Molecular dynamics allows the atoms and molecules to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system.
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A deep learning package for many-body potential energy representation and molecular dynamics
nodejs python c deep-learning cpp tensorflow cuda molecular-dynamics pytorch computational-chemistry lammps materials-science paddle ipi rocm ase jax potential-energy machine-learning-potential deepmd
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Oct 16, 2025 - Python
OpenMM is a toolkit for molecular simulation using high performance GPU code.
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Oct 14, 2025 - C++
MDAnalysis is a Python library to analyze molecular dynamics simulations.
python science molecular-dynamics computational-chemistry molecular-simulation molecular-dynamics-simulation trajectory-analysis mdanalysis
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Oct 14, 2025 - Python
A curated list of Python packages related to chemistry
chemistry simulation molecular-dynamics computational-chemistry quantum-chemistry python-chemistry atomistic-simulations
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Sep 21, 2025
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
blender proteins structural-biology pdb protein-data-bank protein-structure visualisation molecule molecular-dynamics molecular-graphics protein biochemistry molecular blender-addon molecular-modeling sciart protein-visualization geometry-nodes
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Oct 16, 2025 - Python
Folding@home COVID-19 efforts
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Oct 27, 2020 - Python
SchNetPack - Deep Neural Networks for Atomistic Systems
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Oct 6, 2025 - Python
NequIP is a code for building E(3)-equivariant interatomic potentials
machine-learning deep-learning molecular-dynamics pytorch computational-chemistry drug-discovery materials-science atomistic-simulations force-fields interatomic-potentials
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Oct 9, 2025 - Python
An open library for the analysis of molecular dynamics trajectories
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Oct 14, 2025 - Python
End-To-End Molecular Dynamics (MD) Engine using PyTorch
machine-learning molecular-dynamics pytorch neural-networks coarse-grained-molecular-dynamics pytorch-lightning
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Jan 16, 2025 - Python
Graphics Processing Units Molecular Dynamics
machine-learning neural-network simulation gpu cuda molecular-dynamics neuroevolution high-performance-computing molecular-dynamics-simulation phonon physics-simulation natural-evolution-strategies heat-transport gpumd machine-learning-potential
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Oct 15, 2025 - Cuda
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
molecular-dynamics density-functional-theory computational-chemistry scientific-computing drug-discovery quantum-chemistry awesome-list materials-informatics condensed-matter electronic-structure surrogate-models atomistic-machine-learning interatomic-potentials scientific-machine-learning materials-discovery computational-materials-science best-of-list ai4science
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Oct 9, 2025
Development version of plumed 2
plugin c-plus-plus molecular-dynamics free-energy trajectory-analysis enhanced-sampling plumed plumed2
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Oct 10, 2025 - C++
Molecular simulation in Julia
julia protein-structure molecular-dynamics molecular-simulation physics-simulation structural-bioinformatics lennard-jones
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Oct 15, 2025 - Julia
Interaction Fingerprints for protein-ligand complexes and more
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Aug 27, 2025 - Python
Training neural network potentials
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Sep 12, 2025 - Python
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
machine-learning deep-learning molecular-dynamics pytorch computational-chemistry drug-discovery materials-science atomistic-simulations force-fields interatomic-potentials
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Sep 7, 2025 - Python
pyiron - an integrated development environment (IDE) for computational materials science.
python dft simulation ide molecular-dynamics vasp hdf5 lammps development-environment ab-initio ase pyiron
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Oct 13, 2025 - Jupyter Notebook
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
python docker simulation gpu cuda molecular-dynamics singularity monte-carlo-simulation particle-system conda-forge hard-particle hoomd-blue
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Oct 16, 2025 - C++
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