Alternatives and similar repositories for deeptime

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

• 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
  ☆152Updated last week
• markovmodel / pyemma_tutorials
  How to analyze molecular dynamics data with PyEMMA
  ☆76Updated 6 years ago
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆257Updated 3 months ago
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆238Updated this week
• noegroup / paper_boltzmann_generators
  ☆88Updated 3 years ago
• torchmd / mdgrad
  Pytorch differentiable molecular dynamics
  ☆176Updated 2 years ago
• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆224Updated last year
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆272Updated 5 months ago
• noegroup / bgflow
  Boltzmann Generators and Normalizing Flows in PyTorch
  ☆166Updated last year
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆344Updated this week
• proteneer / timemachine
  Differentiate all the things!
  ☆152Updated this week
• learningmatter-mit / NeuralForceField
  Neural Network Force Field based on PyTorch
  ☆274Updated 3 weeks ago
• torchmd / torchmd
  End-To-End Molecular Dynamics (MD) Engine using PyTorch
  ☆643Updated 5 months ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆186Updated last year
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆199Updated 4 months ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆112Updated this week
• Teoroo-CMC / PiNN
  A Python library for building atomic neural networks
  ☆115Updated 2 months ago
• mcocdawc / chemcoord
  A python module for manipulating cartesian and internal coordinates.
  ☆80Updated last week
• atomistic-machine-learning / G-SchNet
  G-SchNet - a generative model for 3d molecular structures
  ☆136Updated 2 years ago
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆279Updated 2 weeks ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆148Updated 11 months ago
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆87Updated 2 years ago
• Open-Catalyst-Project / Open-Catalyst-Dataset
  Workflow for creating and analyzing the Open Catalyst Dataset
  ☆108Updated 4 months ago
• leeping / forcebalance
  Systematic force field optimization.
  ☆151Updated 6 months ago
• torchmd / torchmd-net
  Training neural network potentials
  ☆413Updated last week
• Eigenstate / vmd-python
  Installable VMD as a python module
  ☆139Updated 2 weeks ago
• westpa / westpa
  WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
  ☆202Updated 3 weeks ago
• isayev / ANI1_dataset
  A data set of 20 million calculated off-equilibrium conformations for organic molecules
  ☆97Updated 2 years ago
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆227Updated this week