Alternatives and similar repositories for timemachine

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

• psipred / cgdms
  Differentiable molecular simulation of proteins with a coarse-grained potential
  ☆56Updated 3 months ago
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆192Updated 5 months ago
• risilab / cormorant
  Codebase for Cormorant Neural Networks
  ☆60Updated 3 years ago
• noegroup / paper_boltzmann_generators
  ☆89Updated 3 years 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
• torchmd / mdgrad
  Pytorch differentiable molecular dynamics
  ☆176Updated 2 years ago
• openmm / NNPOps
  High-performance operations for neural network potentials
  ☆93Updated 4 months ago
• 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
• valence-labs / OpenQDC
  Repository of Quantum Datasets Publicly Available
  ☆49Updated 3 weeks ago
• isayev / ANI1_dataset
  A data set of 20 million calculated off-equilibrium conformations for organic molecules
  ☆98Updated 2 years ago
• openmm / spice-dataset
  A collection of QM data for training potential functions
  ☆176Updated 4 months ago
• markovmodel / deeptime
  Deep learning meets molecular dynamics.
  ☆181Updated 6 years ago
• blondegeek / e3nn_tutorial
  repository and website for tutorials on 3d Euclidean equivariant neural networks
  ☆72Updated 4 years ago
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆260Updated last week
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆186Updated 2 years ago
• stefanch / sGDML
  sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
  ☆153Updated last month
• noegroup / bgflow
  Boltzmann Generators and Normalizing Flows in PyTorch
  ☆169Updated last year
• mcocdawc / chemcoord
  A python module for manipulating cartesian and internal coordinates.
  ☆81Updated 3 weeks ago
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆272Updated 5 months ago
• aspuru-guzik-group / olympus
  Olympus: a benchmarking framework for noisy optimization and experiment planning
  ☆88Updated 7 months ago
• westpa / westpa
  WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
  ☆202Updated 2 weeks ago
• isayev / COMP6
  COMP6 Benchmark dataset for ML potentials
  ☆40Updated 7 years ago
• google-research / e3x
  E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.
  ☆108Updated 3 months ago
• gncs / molgym
  Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
  ☆127Updated last year
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated 2 months ago
• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆224Updated last year
• aspuru-guzik-group / phoenics
  Phoenics: Bayesian optimization for efficient experiment planning
  ☆93Updated 6 years ago
• muammar / ml4chem
  ML4Chem: Machine Learning for Chemistry and Materials
  ☆98Updated 7 months ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆46Updated 3 years ago