Alternatives and similar repositories for physicsml:

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

• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆51Updated last month
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆63Updated last week
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆64Updated last year
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆79Updated 2 weeks 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
• noegroup / reform
  A simple implementation of replica exchange MD simulations for OpenMM.
  ☆23Updated 3 years ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆91Updated 3 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆39Updated last year
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆38Updated 4 months ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 2 years ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago
• openmm / openmm_workshops
  ☆32Updated 5 months ago
• tiwarylab / amino
  Automatic Mutual Information Noise Omission
  ☆14Updated 4 months 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…
  ☆13Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆43Updated 2 months ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆65Updated 3 months ago
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆33Updated 2 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆42Updated this week
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆37Updated last month
• tiwarylab / RAVE
  Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
  ☆42Updated 4 years ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆29Updated 5 years ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated last year
• openforcefield / openff-nagl
  OpenFF NAGL
  ☆16Updated this week
• Psivant / stormm
  ☆41Updated last month
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆35Updated 2 weeks ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆32Updated 3 weeks ago
• drazen-petrov / SMArt
  ☆26Updated last week
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆42Updated last year
• OpenFreeEnergy / kartograf
  This package contains tools for setting up hybrid-topology FE calculations
  ☆26Updated last month