Alternatives and similar repositories for openmm-tensorflow

Users that are interested in openmm-tensorflow are comparing it to the libraries listed below

• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆115Updated 4 months ago
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆40Updated last year
• coarse-graining / cgnet
  learning coarse-grained force fields
  ☆63Updated 3 years ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆67Updated 3 years ago
• tiwarylab / SGOOP
  Spectral Gap Optimization of Parameters
  ☆18Updated 5 years ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆105Updated 5 years ago
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆28Updated 5 years ago
• msultan / SML_CV
  Using supervised machine learning to build collective variables for accelerated sampling
  ☆28Updated 7 years ago
• tiwarylab / RAVE
  Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
  ☆44Updated 5 years ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆88Updated this week
• tiwarylab / amino
  Automatic Mutual Information Noise Omission
  ☆15Updated last year
• lab-cosmo / sketchmap
  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
  ☆46Updated last year
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated 5 months ago
• RowleyGroup / NNP-MM
  Scripts to interface TorchANI NNP with NAMD
  ☆32Updated 2 years ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆124Updated 2 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆68Updated 7 months ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆39Updated 2 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated this week
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆126Updated last month
• uiocompcat / tmQM
  tmQM dataset files
  ☆54Updated 6 months ago
• qcscine / sparrow
  ☆86Updated last year
• choderalab / ambermini
  A stripped-down set of just antechamber, sqm, and tleap.
  ☆33Updated 4 years ago
• samplchallenges / SAMPL7
  Challenge details, inputs, and results for the SAMPL7 series of challenges
  ☆47Updated 3 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆48Updated 3 years ago
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated 2 years ago
• choderalab / torsionfit
  Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
  ☆21Updated 4 years ago
• weiHelloWorld / accelerated_sampling_with_autoencoder
  Accelerated sampling framework with autoencoder-based method
  ☆23Updated 6 years ago
• wutobias / r2z
  A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…
  ☆15Updated 2 years ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year