Alternatives and similar repositories for quantum:

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

• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆29Updated 2 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆47Updated 2 weeks ago
• psipred / cgdms
  Differentiable molecular simulation of proteins with a coarse-grained potential
  ☆55Updated last month
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆52Updated 10 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆37Updated 2 months ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated this week
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆23Updated 3 months ago
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆22Updated 7 months ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆33Updated 11 months ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆92Updated 7 months ago
• OpenFreeEnergy / alchemiscale
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆26Updated this week
• craabreu / openmm_rigidbody_plugin
  Rigid Body Dynamics with OpenMM
  ☆11Updated 6 years ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆22Updated 2 weeks ago
• SimonBoothroyd / smee
  Differentiably evaluate energies using SMIRNOFF force fields
  ☆16Updated 2 months ago
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆43Updated 3 years ago
• MSchauperl / RESP2
  ☆10Updated 5 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆43Updated 3 years ago
• MobleyLab / SolvationToolkit
  In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes
  ☆32Updated 4 years ago
• openmm / openmm_workshops
  ☆33Updated 6 months ago
• noegroup / reform
  A simple implementation of replica exchange MD simulations for OpenMM.
  ☆23Updated 3 years ago
• openmm / openmm-xtb
  OpenMM plugin to interface with XTB
  ☆15Updated 3 weeks ago
• michellab / RBFENN
  ☆10Updated 2 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…
  ☆67Updated this week
• openforcefield / smarty
  Chemical perception tree automated exploration tool.
  ☆19Updated 6 years ago
• ntampellini / TSCoDe
  TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…
  ☆12Updated 2 months ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 2 months ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆98Updated last year