Alternatives and similar repositories for IQmol3:

Users that are interested in IQmol3 are comparing it to the libraries listed below

• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆30Updated 6 months 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…
  ☆69Updated last month
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆80Updated this week
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆69Updated 2 months ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆33Updated 4 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆55Updated last week
• 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.
  ☆52Updated 10 months ago
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆45Updated this week
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆58Updated 8 months ago
• grimme-lab / xtb_docs
  ☆34Updated last month
• patonlab / Kinisot
  Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
  ☆20Updated last year
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆30Updated last year
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆84Updated 3 months ago
• qmcurrents / gimic
  Gauge-including magnetically induced currents.
  ☆28Updated last year
• nutjunkie / IQmol
  IQmol is an open source molecular editor and visualization package
  ☆99Updated 2 years ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆34Updated last week
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 6 months ago
• tblite / tblite
  Light-weight tight-binding framework
  ☆103Updated last month
• radi0sus / xyz2tab
  Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
  ☆33Updated 10 months ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆41Updated 3 months ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆35Updated this week
• Ianiusha / Uselfuls_Scripts
  python scripts useful to users of computational chemistry software
  ☆39Updated 2 years ago
• lanl / NEXMD
  ☆27Updated 11 months ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆22Updated 4 months ago
• jcerezochem / fcc_tools
  Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)
  ☆11Updated 2 weeks ago
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆69Updated 5 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated last week
• erikkjellgren / SlowQuant
  ☆42Updated this week
• MarsalekGroup / aml
  A... M... L...
  ☆47Updated 2 years ago
• libmbd / libmbd
  Many-body dispersion library
  ☆54Updated 3 months ago