Alternatives and similar repositories for QCPortal

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

• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆103Updated last year
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆114Updated 6 months ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆95Updated last week
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆127Updated 2 years ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆110Updated this week
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆64Updated this week
• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆115Updated 4 months ago
• tblite / tblite
  Light-weight tight-binding framework
  ☆172Updated this week
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆153Updated 3 weeks ago
• grimme-lab / enso
  energetic sorting of conformer rotamer ensembles
  ☆10Updated 3 years ago
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆137Updated last week
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆54Updated 3 years ago
• Isra3l / ligpargen
  ☆76Updated 11 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆60Updated 8 months ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆35Updated 7 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated 2 weeks ago
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆93Updated 2 weeks ago
• aa840 / ModSeminario_Py
  Python version of the modified Seminario method code
  ☆16Updated 5 years ago
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆125Updated this week
• qcscine / sparrow
  ☆86Updated 2 months ago
• faccts / opi
  ORCA Python Interface
  ☆104Updated last week
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆50Updated last year
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆71Updated last year
• openmm / openmmexampleplugin
  An example of how to write a plugin for OpenMM
  ☆31Updated last year
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆86Updated last week
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆34Updated 2 years ago
• selimsami / qforce
  ☆61Updated 5 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆71Updated 2 weeks ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆127Updated 3 years ago
• duartegroup / autodE
  automated reaction profile generation
  ☆194Updated last month