Alternatives and similar repositories for openff-benchmark:

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

• OpenFreeEnergy / feflow
  Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
  ☆12Updated this week
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated last year
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated 8 months ago
• SimonBoothroyd / plotmol
  Interactive plotting of data annotated with molecule structures.
  ☆12Updated last year
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆21Updated 3 months ago
• OpenFreeEnergy / alchemiscale
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆26Updated last week
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆38Updated 2 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
  ☆30Updated last year
• MobleyLab / benchmarkff
  Compare optimized geometries and energies from various force fields with respect to a QM reference.
  ☆13Updated 3 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆36Updated 2 years ago
• fjclark / red
  Robust Equilibration Detection
  ☆20Updated last month
• OpenFreeEnergy / konnektor
  Algorithms for various Network Layouts and Tooling for planning FE Calculations
  ☆16Updated last week
• openforcefield / openff-nagl
  OpenFF NAGL
  ☆16Updated last week
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆32Updated 2 months ago
• openmm / spice-models
  Models trained on the SPICE dataset
  ☆10Updated 2 years ago
• wiederm / endstate_correction
  Endstate corrections from MM to QML potential
  ☆12Updated last year
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 2 years ago
• drazen-petrov / SMArt
  ☆26Updated this week
• openforcefield / qca-dataset-submission
  Data generation and submission scripts for the QCArchive ecosystem.
  ☆35Updated this week
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆22Updated 7 months ago
• alchemistry / alchemtest
  the simple alchemistry test set
  ☆9Updated 3 months ago
• Inniag / openmm-scripts-amoeba
  OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
  ☆24Updated 4 years ago
• choderalab / qmlify
  ☆43Updated 3 years ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆30Updated last year
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆22Updated 7 months ago
• openforcefield / smirnoff99Frosst
  A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
  ☆28Updated 6 months ago
• openforcefield / protein-ligand-benchmark-livecoms
  ☆21Updated 2 years ago
• choderalab / pymbar-examples
  Examples of applications of pymbar to various problems in simulation and experiment
  ☆20Updated 10 years ago
• DingGroup / BayesMBAR
  Bayesian Multistate Bennett Acceptance Ratio Method
  ☆13Updated 2 months ago
• openforcefield / smirnoff-plugins
  Plugins to enable using custom functional forms in SMIRNOFF based force fields
  ☆9Updated 3 months ago