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The Top 21 Python Machine Learning Molecular Dynamics Open Source Projects

Open source projects categorized as Python Machine Learning Molecular Dynamics
Categories > Machine Learning > Machine Learning
Categories > Science > Molecular Dynamics
Schnetpack ⭐ 688
SchNetPack - Deep Neural Networks for Atomistic Systems
dependent packages 3total releases 10most recent commit 3 months agopypi schnetpack} Downloads
Nequip ⭐ 478
NequIP is a code for building E(3)-equivariant interatomic potentials
total releases 2most recent commit 4 months ago
Torchmd ⭐ 465
End-To-End Molecular Dynamics (MD) Engine using PyTorch
dependent packages 1total releases 5most recent commit 3 months agopypi torchmd} Downloads
Tensormol ⭐ 190
Tensorflow + Molecules = TensorMol
total releases 1most recent commit 6 years ago
Allegro ⭐ 169
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
most recent commit a year ago
Sgdml ⭐ 124
sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
most recent commit 8 months ago
Uf3 ⭐ 51
UF3: a python library for generating ultra-fast interatomic potentials
total releases 2most recent commit 3 months ago
Mlff ⭐ 42
Build neural networks for machine learning force fields with JAX
most recent commit 3 months ago
Molearn ⭐ 33
protein conformational spaces meet machine learning
total releases 2most recent commit 4 months ago
Hoomd Tf ⭐ 27
A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
most recent commit 3 years ago
Encodermap ⭐ 24
python library for dimensionality reduction
total releases 12most recent commit 7 months ago
Pnerf ⭐ 21
most recent commit 5 years ago
Vde_metadynamics ⭐ 20
Enhanced protein mutational sampling using time-lagged variational autoencoders
most recent commit 6 years ago
Kif ⭐ 20
KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
most recent commit 6 months ago
Partycls ⭐ 11
Unsupervised learning of structure in systems of interacting particles.
total releases 5most recent commit 5 months ago
Mbgdml ⭐ 8
Create, use, and analyze machine learning potentials within the many-body expansion framework.
total releases 5most recent commit 9 months ago
Nnsformd ⭐ 7
Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.
most recent commit a year ago
Smartsim Openmm ⭐ 7
SmartSim used to implement the DeepDriveMD workflow with OpenMM
most recent commit 2 years ago
Maxentvampnet ⭐ 7
Repository for Maximum Entropy VAMPNet Adaptive Sampling
most recent commit 6 months ago
Demystifying ⭐ 6
most recent commit 4 years ago
Moleculearn ⭐ 5
Extract patterns from ab-initio molecular dynamics simulations using machine learning.
most recent commit 3 months ago
The 2 Most Depended On Python Machine Learning Molecular Dynamics Open Source Projects
Schnetpack ⭐ 688
SchNetPack - Deep Neural Networks for Atomistic Systems
dependent packages 3total releases 10latest release September 29, 2023most recent commit 3 months agopypi schnetpack} Downloads
Torchmd ⭐ 465
End-To-End Molecular Dynamics (MD) Engine using PyTorch
dependent packages 1total releases 5latest release July 17, 2023most recent commit 3 months agopypi torchmd} Downloads
The 9 Latest Releases In Python Machine Learning Molecular Dynamics Open Source Projects
Partycls ⭐ 11
Unsupervised learning of structure in systems of interacting particles.
total releases 5latest release November 13, 2023most recent commit 5 months ago
Uf3 ⭐ 51
UF3: a python library for generating ultra-fast interatomic potentials
total releases 2latest release October 27, 2023most recent commit 3 months ago
Schnetpack ⭐ 688
SchNetPack - Deep Neural Networks for Atomistic Systems
dependent packages 3total releases 10latest release September 29, 2023most recent commit 3 months agopypi schnetpack} Downloads
Torchmd ⭐ 465
End-To-End Molecular Dynamics (MD) Engine using PyTorch
dependent packages 1total releases 5latest release July 17, 2023most recent commit 3 months agopypi torchmd} Downloads
Mbgdml ⭐ 8
Create, use, and analyze machine learning potentials within the many-body expansion framework.
total releases 5latest release December 12, 2022most recent commit 9 months ago
Nequip ⭐ 478
NequIP is a code for building E(3)-equivariant interatomic potentials
total releases 2latest release June 21, 2022most recent commit 4 months ago
Molearn ⭐ 33
protein conformational spaces meet machine learning
total releases 2latest release May 31, 2022most recent commit 4 months ago
Encodermap ⭐ 24
python library for dimensionality reduction
total releases 12latest release November 19, 2019most recent commit 7 months ago
Tensormol ⭐ 190
Tensorflow + Molecules = TensorMol
total releases 1latest release November 08, 2017most recent commit 6 years ago
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