Alternatives and similar repositories for deeptime

Users that are interested in deeptime are comparing it to the libraries listed below

• noegroup / paper_boltzmann_generators
  ☆89Updated 3 years ago
• markovmodel / pyemma_tutorials
  How to analyze molecular dynamics data with PyEMMA
  ☆76Updated 6 years ago
• sha256feng / mldl-md-dynamics
  A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
  ☆321Updated 4 years ago
• stefanch / sGDML
  sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
  ☆153Updated last month
• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆224Updated last year
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆260Updated last week
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆272Updated 5 months ago
• risilab / cormorant
  Codebase for Cormorant Neural Networks
  ☆60Updated 3 years ago
• atomistic-machine-learning / SchNet
  SchNet - a deep learning architecture for quantum chemistry
  ☆250Updated 6 years ago
• proteneer / timemachine
  Differentiate all the things!
  ☆154Updated this week
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆239Updated 3 weeks ago
• isayev / ANI1_dataset
  A data set of 20 million calculated off-equilibrium conformations for organic molecules
  ☆98Updated 2 years ago
• torchmd / mdgrad
  Pytorch differentiable molecular dynamics
  ☆176Updated 2 years ago
• coarse-graining / cgnet
  learning coarse-grained force fields
  ☆62Updated 3 years ago
• muammar / ml4chem
  ML4Chem: Machine Learning for Chemistry and Materials
  ☆98Updated 7 months ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆112Updated last month
• Eigenstate / vmd-python
  Installable VMD as a python module
  ☆142Updated last month
• westpa / westpa
  WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
  ☆202Updated 2 weeks ago
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆192Updated 5 months ago
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆200Updated 4 months ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆114Updated last week
• jparkhill / TensorMol
  Tensorflow + Molecules = TensorMol
  ☆275Updated 4 years ago
• blondegeek / e3nn_tutorial
  repository and website for tutorials on 3d Euclidean equivariant neural networks
  ☆72Updated 4 years ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆106Updated 5 years ago
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆282Updated last month
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆88Updated 2 years ago
• mcocdawc / chemcoord
  A python module for manipulating cartesian and internal coordinates.
  ☆81Updated 3 weeks ago
• atomistic-machine-learning / G-SchNet
  G-SchNet - a generative model for 3d molecular structures
  ☆138Updated 2 years ago
• markovmodel / PyEMMA
  🚂 Python API for Emma's Markov Model Algorithms 🚂
  ☆326Updated last year
• NREL / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆60Updated last year