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Scindices / deepmodeling--deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

Updated Jul 29, 2026
Python

Scindices / atomistic-machine-learning--schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

status-active lang-python interface-cli method-deep-learning role-framework entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-molecular-simulation entity-crystal method-geometric-learning domain-computational-chemistry task-property-prediction task-ml-potential

Updated Jul 28, 2026
Python

Scindices / choderalab--espaloma

Star

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

entity-graph status-active lang-python interface-cli method-deep-learning role-framework domain-cheminformatics entity-small-molecule interface-api status-published status-packaged-conda domain-molecular-simulation scope-swissknife task-forcefield ecosystem-openmm task-charge-assignment method-geometric-learning task-ml-potential

Updated Apr 16, 2026
Python

Scindices / torchmd--torchmd

Star

End-To-End Molecular Dynamics (MD) Engine using PyTorch

status-active lang-python method-deep-learning role-framework entity-small-molecule interface-api status-published status-packaged-pypi scope-focused method-physics domain-molecular-simulation entity-trajectory interface-gpu task-md-engine task-ml-potential

Updated Apr 21, 2026
Python

Scindices / mir-group--nequip

Star

NequIP is a code for building E(3)-equivariant interatomic potentials

status-active lang-python interface-cli method-deep-learning role-framework entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-molecular-simulation entity-crystal method-geometric-learning domain-computational-chemistry task-ml-potential

Updated Jul 19, 2026
Python

Scindices / openmm--openmm-torch

Star

OpenMM plugin to define forces with neural networks

status-active lang-python lang-cpp method-deep-learning role-plugin entity-protein entity-small-molecule interface-api status-published status-packaged-conda scope-focused method-physics domain-molecular-simulation entity-trajectory interface-gpu ecosystem-openmm task-md-engine task-ml-potential

Updated Jun 24, 2026
C++

Scindices / openmm--openmm-ml

Star

High level API for using machine learning models in OpenMM simulations

status-active role-library lang-python method-deep-learning entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-physics domain-molecular-simulation entity-trajectory ecosystem-openmm task-md-engine task-ml-potential

Updated Jul 17, 2026
Python

Scindices / jax-md--jax-md

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Differentiable, Hardware Accelerated, Molecular Dynamics

status-active lang-python method-deep-learning role-framework entity-small-molecule interface-api status-published status-packaged-pypi scope-focused method-physics domain-molecular-simulation entity-trajectory interface-gpu entity-crystal task-md-engine task-ml-potential

Updated Jul 26, 2026
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Here are 8 public repositories matching this topic...

Scindices / deepmodeling--deepmd-kit

Scindices / atomistic-machine-learning--schnetpack

Scindices / choderalab--espaloma

Scindices / torchmd--torchmd

Scindices / mir-group--nequip

Scindices / openmm--openmm-torch

Scindices / openmm--openmm-ml

Scindices / jax-md--jax-md

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