Alternatives and similar repositories for timemachine:

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

• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆187Updated 3 weeks ago
• psipred / cgdms
  Differentiable molecular simulation of proteins with a coarse-grained potential
  ☆54Updated 2 weeks ago
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆191Updated this week
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆225Updated 3 months ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆89Updated 6 months ago
• openmm / NNPOps
  High-performance operations for neural network potentials
  ☆90Updated 3 weeks ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆98Updated last year
• noegroup / paper_boltzmann_generators
  ☆86Updated 3 years ago
• torchmd / torchmd-protein-thermodynamics
  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
  ☆76Updated 3 weeks ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆183Updated last year
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆146Updated last month
• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆101Updated this week
• risilab / cormorant
  Codebase for Cormorant Neural Networks
  ☆60Updated 2 years ago
• openmm / spice-dataset
  A collection of QM data for training potential functions
  ☆162Updated this week
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆210Updated 3 weeks ago
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆246Updated 4 months ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆122Updated 6 months ago
• coarse-graining / cgnet
  learning coarse-grained force fields
  ☆59Updated 3 years ago
• valence-labs / OpenQDC
  Repository of Quantum Datasets Publicly Available
  ☆42Updated 3 weeks ago
• torchmd / mdgrad
  Pytorch differentiable molecular dynamics
  ☆173Updated 2 years ago
• mcocdawc / chemcoord
  A python module for manipulating cartesian and internal coordinates.
  ☆76Updated last week
• samplchallenges / SAMPL7
  Challenge details, inputs, and results for the SAMPL7 series of challenges
  ☆46Updated 3 years ago
• deepchem / jaxchem
  JAXChem is a JAX-based deep learning library for complex and versatile chemical modeling
  ☆79Updated 4 years ago
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆327Updated last week
• e3nn / e3nn-jax
  jax library for E3 Equivariant Neural Networks
  ☆199Updated 3 weeks ago
• CCQC / Quax
  Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
  ☆62Updated 6 months ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆52Updated 9 months ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆102Updated 5 years ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆163Updated 6 months ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆43Updated 3 years ago