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.
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Folding@home COVID-19 efforts
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
SchNetPack - Deep Neural Networks for Atomistic Systems
NequIP is a code for building E(3)-equivariant interatomic potentials
An open library for the analysis of molecular dynamics trajectories
End-To-End Molecular Dynamics (MD) Engine using PyTorch
Interaction Fingerprints for protein-ligand complexes and more
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Training neural network potentials
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
🚂 Python API for Emma's Markov Model Algorithms 🚂
Tensorflow + Molecules = TensorMol
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
The chemistry library you were waiting for
the simple alchemistry library
Experiments with expanded ensembles to explore chemical space