Alternatives and similar repositories for QCSchema

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

• MolSSI / QCElemental
  Periodic table, physical constants, and molecule parsing for quantum chemistry.
  ☆163Updated last month
• MolSSI / QCPortal
  A client interface to the QCArchive Project (read-only image of QCFractal)
  ☆34Updated last year
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆180Updated 4 months ago
• mosdef-hub / foyer
  A package for atom-typing as well as applying and disseminating forcefields
  ☆129Updated 2 weeks ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆120Updated 2 years ago
• MolSSI / QCEngine
  Quantum chemistry program executor and IO standardizer (QCSchema).
  ☆185Updated last month
• MolSSI / QCFractal
  A distributed compute and database platform for quantum chemistry.
  ☆152Updated last week
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆72Updated last week
• orbkit / orbkit
  A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
  ☆97Updated 3 years ago
• erikkjellgren / SlowQuant
  ☆44Updated 3 weeks ago
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆137Updated 3 weeks ago
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆173Updated 4 months ago
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆115Updated 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
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆73Updated last month
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆73Updated last week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆105Updated 8 months ago
• zorkzou / Molden2AIM
  Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
  ☆53Updated last year
• tblite / tblite
  Light-weight tight-binding framework
  ☆123Updated last week
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆87Updated 2 years ago
• theochem / horton
  HORTON: Helpful Open-source Research TOol for N-fermion systems
  ☆97Updated 4 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆58Updated last month
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆79Updated last week
• grimme-lab / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆20Updated last month
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 4 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆95Updated 2 weeks ago
• openmopac / mopac
  Molecular Orbital PACkage
  ☆147Updated last month
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆82Updated last year
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆66Updated last month
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆52Updated 2 months ago