Alternatives and similar repositories for QCFractal

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

• MolSSI / QCEngine
  Quantum chemistry program executor and IO standardizer (QCSchema).
  ☆191Updated 2 weeks ago
• MolSSI / QCSchema
  A Schema for Quantum Chemistry
  ☆101Updated 2 years ago
• MolSSI / QCElemental
  Periodic table, physical constants, and molecule parsing for quantum chemistry.
  ☆176Updated last month
• MolSSI / QCPortal
  A client interface to the QCArchive Project (read-only image of QCFractal)
  ☆34Updated 2 years ago
• mosdef-hub / foyer
  A package for atom-typing as well as applying and disseminating forcefields
  ☆135Updated last week
• leeping / forcebalance
  Systematic force field optimization.
  ☆154Updated 11 months ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆127Updated 2 years ago
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆137Updated last week
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆190Updated last week
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆114Updated 5 months ago
• TinkerTools / tinker
  Tinker: Software Tools for Molecular Design
  ☆153Updated 3 weeks ago
• openmopac / mopac
  Molecular Orbital PACkage
  ☆161Updated 3 weeks ago
• mosdef-hub / mbuild
  A hierarchical, component based molecule builder
  ☆200Updated this week
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆103Updated last year
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆80Updated last week
• orbkit / orbkit
  A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
  ☆98Updated 4 years ago
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆86Updated last week
• duartegroup / autodE
  automated reaction profile generation
  ☆192Updated 3 weeks ago
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆195Updated 3 weeks ago
• hjkgrp / molSimplify
  molSimplify code
  ☆198Updated 2 weeks ago
• mcocdawc / chemcoord
  A python module for manipulating cartesian and internal coordinates.
  ☆85Updated last month
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆90Updated 2 years ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆223Updated 3 weeks ago
• merzlab / QUICK
  QUICK: A GPU-enabled ab intio quantum chemistry software package
  ☆190Updated last week
• tblite / tblite
  Light-weight tight-binding framework
  ☆170Updated 3 months ago
• isayev / ANI1_dataset
  A data set of 20 million calculated off-equilibrium conformations for organic molecules
  ☆99Updated 3 years ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆166Updated 3 weeks ago
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆123Updated 3 weeks ago
• grimme-lab / xtb-python
  Python API for the extended tight binding program package
  ☆119Updated last year
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆151Updated 2 months ago