Alternatives and similar repositories for IQmol

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

• 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
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 4 months 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
• orbkit / orbkit
  A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
  ☆97Updated 3 years ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆118Updated 2 years ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆41Updated last year
• erikkjellgren / SlowQuant
  ☆44Updated this week
• ipudu / SCFpy
  🎉 Simple restricted Hartree-Fock code in Python
  ☆36Updated 6 years ago
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆173Updated 3 months ago
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆72Updated last week
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆58Updated 3 weeks 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
• CCQC / summer-program
  Repository for all summer program related programs
  ☆45Updated 2 years ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆76Updated 3 months ago
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆180Updated 4 months ago
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆106Updated this week
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆82Updated last year
• Molcas / OpenMolcas
  The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry s…
  ☆61Updated last week
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆32Updated 2 months ago
• fevangelista / Course-QuantumChemistryLab
  Course material for an undergraduate quantum chemistry lab class
  ☆49Updated 9 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆94Updated this week
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆37Updated 8 months ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆31Updated 2 years ago
• Ianiusha / Uselfuls_Scripts
  python scripts useful to users of computational chemistry software
  ☆42Updated 3 years ago
• qmcurrents / gimic
  Gauge-including magnetically induced currents.
  ☆28Updated last year
• giacomomarchioro / PyEnergyDiagrams
  This is a simple script to plot energy profile diagrams using Python and matplotlib.
  ☆164Updated last year
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆97Updated 7 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆61Updated 9 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…
  ☆72Updated this week
• akohlmey / topotools
  VMD plugin for manipulating topology information
  ☆36Updated last week