Alternatives and similar repositories for openff-sage

Users that are interested in openff-sage are comparing it to the libraries listed below

• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆25Updated last year
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 4 years ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆44Updated last month
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆28Updated last year
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆40Updated 3 weeks ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆39Updated 2 weeks ago
• PodewitzLab / PyConSolv
  ☆25Updated 5 months ago
• drazen-petrov / SMArt
  ☆30Updated last week
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• openmm / spice-models
  Models trained on the SPICE dataset
  ☆10Updated 3 years ago
• choderalab / pymbar-examples
  Examples of applications of pymbar to various problems in simulation and experiment
  ☆23Updated 10 years ago
• openforcefield / openff-nagl
  OpenFF NAGL
  ☆19Updated this week
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆32Updated 2 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated last year
• JacksonBurns / fastsolv
  fastsolv python package, website, and paper code
  ☆38Updated 3 months ago
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆31Updated 2 years ago
• wiederm / endstate_correction
  Endstate corrections from MM to QML potential
  ☆14Updated last year
• OpenFreeEnergy / konnektor
  Algorithms for various Network Layouts and Tooling for planning FE Calculations
  ☆20Updated this week
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last week
• lcmd-epfl / EquiReact
  Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…
  ☆23Updated last month
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• OpenFreeEnergy / feflow
  Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
  ☆15Updated last week
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆24Updated 3 months ago
• OpenFreeEnergy / ExampleNotebooks
  Notebooks demonstrating how to do simple tasks related to free energy calculations.
  ☆55Updated this week
• Honza-R / mopac-ml
  MOPAC wrapper providing the PM6-ML correction
  ☆21Updated 5 months ago
• choderalab / qmlify
  ☆44Updated 3 years ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆34Updated 5 months ago
• Xundrug / MolTaut
  MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water
  ☆18Updated 2 years ago