Alternatives and similar repositories for QUICK

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

• TinkerTools / tinker-hp
  Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
  ☆89Updated 7 months ago
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆180Updated 4 months ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆118Updated 2 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 2 weeks ago
• openmopac / mopac
  Molecular Orbital PACkage
  ☆147Updated 2 weeks ago
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆87Updated 2 years ago
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆172Updated 3 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆97Updated 7 months ago
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆72Updated last week
• dftd4 / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆184Updated last week
• MolSSI / QCEngine
  Quantum chemistry program executor and IO standardizer (QCSchema).
  ☆183Updated last month
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆66Updated last month
• lanl / hippynn
  python library for atomistic machine learning
  ☆80Updated this week
• pyscf / gpu4pyscf
  A plugin to use Nvidia GPU in PySCF package
  ☆203Updated last week
• MolSSI / QCElemental
  Periodic table, physical constants, and molecule parsing for quantum chemistry.
  ☆162Updated 2 weeks ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆72Updated this week
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆94Updated this week
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆29Updated 3 years ago
• 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
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆87Updated last week
• MolSSI / QCPortal
  A client interface to the QCArchive Project (read-only image of QCFractal)
  ☆34Updated last year
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆137Updated this week
• evangelistalab / forte
  ☆58Updated 2 weeks ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆98Updated 11 months ago
• deepmodeling / deepks-kit
  a package for developing machine learning-based chemically accurate energy and density functional models
  ☆107Updated last month
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆91Updated 2 weeks ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆110Updated 3 weeks ago
• votca / votca
  The source of the votca-csg and xtp packages
  ☆48Updated last week
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated last year
• orbkit / orbkit
  A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
  ☆97Updated 3 years ago