Deep learning meets molecular dynamics.
☆186May 3, 2019Updated 6 years ago
Alternatives and similar repositories for deeptime
Users that are interested in deeptime are comparing it to the libraries listed below
Sorting:
- How to analyze molecular dynamics data with PyEMMA☆84May 29, 2019Updated 6 years ago
- ☆25Feb 28, 2023Updated 3 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 2 years ago
- 🚂 Python API for Emma's Markov Model Algorithms 🚂☆337Sep 11, 2023Updated 2 years ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆332Jan 25, 2026Updated last month
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆85Dec 14, 2021Updated 4 years ago
- Accelerated sampling framework with autoencoder-based method☆23Sep 7, 2019Updated 6 years ago
- ☆11Dec 19, 2016Updated 9 years ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆685Jan 7, 2026Updated last month
- SchNetPack - Deep Neural Networks for Atomistic Systems☆910Feb 22, 2026Updated last week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆315Jan 7, 2026Updated last month
- Automatically differentiable atomistic potentials for molecular simulations☆56Jul 3, 2018Updated 7 years ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆37Feb 16, 2026Updated last week
- MDAnalysis is a Python library to analyze molecular dynamics simulations.☆1,540Feb 19, 2026Updated last week
- Scripts to interface TorchANI NNP with NAMD☆32Aug 1, 2023Updated 2 years ago
- Pytorch differentiable molecular dynamics☆184Sep 5, 2022Updated 3 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆68Apr 11, 2022Updated 3 years ago
- ☆93Dec 6, 2021Updated 4 years ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆540Jan 29, 2026Updated last month
- Analyze correlated motions in MD trajectories with only a few lines of Python.☆33Jan 17, 2018Updated 8 years ago
- Statistical models for biomolecular dynamics☆161Jan 26, 2021Updated 5 years ago
- Learning free energy landscapes using artificial neural networks☆14Nov 30, 2017Updated 8 years ago
- An open library for the analysis of molecular dynamics trajectories☆700Feb 12, 2026Updated 2 weeks ago
- COMP6 Benchmark dataset for ML potentials☆40Jul 9, 2018Updated 7 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39May 28, 2015Updated 10 years ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆187Jan 15, 2026Updated last month
- Automated omics-scale protein modeling and simulation setup.☆53Sep 20, 2021Updated 4 years ago
- Learning Molecular Dynamics with Simple Language Model built upon Long Short-Term Memory Neural Network☆44Jun 23, 2022Updated 3 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆165Jun 13, 2025Updated 8 months ago
- learning coarse-grained force fields☆65Nov 30, 2021Updated 4 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 5 years ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆448Dec 15, 2025Updated 2 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Feb 4, 2022Updated 4 years ago
- ANI-1 neural net potential with python interface (ASE)☆226Mar 11, 2024Updated last year
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Apr 1, 2024Updated last year
- A package for atom-typing as well as applying and disseminating forcefields☆141Updated this week
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- A framework for rapidly mining structural information from the Protein Data Bank☆53Jun 2, 2020Updated 5 years ago
- OpenMM plugin to interface with PLUMED☆75Jan 15, 2026Updated last month