Alternatives and similar repositories for chiron

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

• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆38Updated last week
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆23Updated 9 months ago
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆23Updated last week
• OpenFreeEnergy / alchemiscale
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆28Updated this week
• lab-cosmo / flashmd
  A universal ML model to predict molecular dynamics trajectories with long time steps
  ☆21Updated 2 months ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆45Updated last month
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆23Updated last year
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆38Updated 2 years ago
• OMaraLab / polyconstruct
  A Python library for constructing polymer topologies and coordinates
  ☆15Updated last month
• SimonBoothroyd / smee
  Differentiably evaluate energies using SMIRNOFF force fields
  ☆17Updated 8 months ago
• noegroup / reform
  A simple implementation of replica exchange MD simulations for OpenMM.
  ☆23Updated 4 years ago
• OpenFreeEnergy / feflow
  Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
  ☆14Updated last week
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• chemle / emle-engine
  An engine for electrostatic ML embedding for multiscale modelling.
  ☆24Updated 3 weeks ago
• openforcefield / openff-nagl
  OpenFF NAGL
  ☆17Updated 2 weeks ago
• compsciencelab / torchmd-exp
  Implementation of Differentiable Molecular Simulations with torchMD.
  ☆15Updated last year
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated last year
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆63Updated last week
• wiederm / endstate_correction
  Endstate corrections from MM to QML potential
  ☆13Updated last year
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• OpenFreeEnergy / gufe
  core data models of the Open Free Energy ecosystem
  ☆37Updated this week
• lab-cosmo / jax-pme
  Particle-mesh based calculations of long-range interactions in JAX
  ☆19Updated 6 months ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆34Updated 4 months ago
• valence-labs / OpenQDC
  Repository of Quantum Datasets Publicly Available
  ☆48Updated 2 months ago
• fjclark / red
  Robust Equilibration Detection
  ☆24Updated 4 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated this week
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆44Updated 2 months ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated last month
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆29Updated 7 months ago