Deep learning meets molecular dynamics.
☆188May 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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- How to analyze molecular dynamics data with PyEMMA☆85May 29, 2019Updated 6 years ago
- ☆25Feb 28, 2023Updated 3 years ago
- 🚂 Python API for Emma's Markov Model Algorithms 🚂☆339Sep 11, 2023Updated 2 years ago
- ☆11Dec 19, 2016Updated 9 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- Accelerated sampling framework with autoencoder-based method☆23Sep 7, 2019Updated 6 years ago
- Variational Autoencoder for Dimensionality Reduction of Time-Series☆190May 1, 2022Updated 3 years ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆335Jan 25, 2026Updated 2 months ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆85Dec 14, 2021Updated 4 years ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆695Jan 7, 2026Updated 3 months ago
- Scripts to interface TorchANI NNP with NAMD☆32Aug 1, 2023Updated 2 years ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆319Jan 7, 2026Updated 3 months ago
- scripts for analyzing molecular dynamics trajectories using VMD☆40May 28, 2015Updated 10 years ago
- MDAnalysis is a Python library to analyze molecular dynamics simulations.☆1,562Mar 30, 2026Updated last week
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- An open library for the analysis of molecular dynamics trajectories☆707Mar 31, 2026Updated last week
- SchNetPack - Deep Neural Networks for Atomistic Systems☆914Apr 2, 2026Updated last week
- Learning free energy landscapes using artificial neural networks☆14Nov 30, 2017Updated 8 years ago
- Statistical models for biomolecular dynamics☆163Jan 26, 2021Updated 5 years ago
- Automatically differentiable atomistic potentials for molecular simulations☆56Jul 3, 2018Updated 7 years ago
- COMP6 Benchmark dataset for ML potentials☆40Jul 9, 2018Updated 7 years ago
- ☆93Dec 6, 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
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆30Sep 17, 2018Updated 7 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆542Mar 4, 2026Updated last month
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Apr 11, 2022Updated 4 years ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆37Mar 11, 2026Updated last month
- Pytorch differentiable molecular dynamics☆185Sep 5, 2022Updated 3 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆166Jun 13, 2025Updated 9 months ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- Python library for analysis of time series data including dimensionality reduction, clustering, and Markov model estimation☆849Mar 30, 2026Updated last week
- Advanced tutorials for WESTPA 2.0☆16Feb 27, 2026Updated last month
- Tools for estimating and analyzing Markov state models☆41Aug 15, 2022Updated 3 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Automated omics-scale protein modeling and simulation setup.☆53Sep 20, 2021Updated 4 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆66Nov 26, 2025Updated 4 months ago
- Analyze correlated motions in MD trajectories with only a few lines of Python.☆33Jan 17, 2018Updated 8 years ago
- Differentiable, Hardware Accelerated, Molecular Dynamics☆1,399Mar 28, 2026Updated 2 weeks ago
- Python code for learning Molecular Dynamics simulations☆53Dec 4, 2020Updated 5 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Feb 4, 2022Updated 4 years ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆191Jan 15, 2026Updated 2 months ago