IQmol is an open source molecular editor and visualization package
☆108Dec 15, 2022Updated 3 years ago
Alternatives and similar repositories for IQmol
Users that are interested in IQmol are comparing it to the libraries listed below
Sorting:
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆99Jul 24, 2021Updated 4 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- IQmol version 3☆36Feb 11, 2026Updated 3 weeks ago
- gammcor code☆11Sep 25, 2025Updated 5 months ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Dec 11, 2025Updated 2 months ago
- ERKALE -- HF/DFT from Hel☆52Jan 25, 2026Updated last month
- Electronegativity equilibration model for atomic partial charges☆22Nov 10, 2025Updated 3 months ago
- adcc: Seamlessly connect your program to ADC☆39Updated this week
- ☆15Oct 9, 2025Updated 4 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆19Updated this week
- Wave-function analysis tool library☆27Oct 7, 2024Updated last year
- Donostia Natural Orbital Functional Software☆24Feb 9, 2026Updated 3 weeks ago
- An API for the Polarizable Continuum Model☆36May 31, 2023Updated 2 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Jul 17, 2025Updated 7 months ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆100Feb 11, 2025Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite☆19Jul 1, 2024Updated last year
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Feb 13, 2026Updated 2 weeks ago
- Gauge-including magnetically induced currents.☆32Dec 7, 2023Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 4 months ago
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Updated this week
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Library for local orbital scaling correction (LOSC).☆18Jul 4, 2024Updated last year
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆69May 18, 2021Updated 4 years ago
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 4 months ago
- Dyson equation solvers for Green's function methods☆12Feb 25, 2026Updated last week
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Jan 29, 2026Updated last month
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Multi-collinear functional☆10Feb 12, 2026Updated 2 weeks ago
- A library for using machine-learned exchange-correlation functionals for density-functional theory☆21Sep 18, 2021Updated 4 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated this week
- Systematic force field optimization.☆158Feb 25, 2026Updated last week