IQmol version 3
☆36Feb 11, 2026Updated 3 weeks ago
Alternatives and similar repositories for IQmol3
Users that are interested in IQmol3 are comparing it to the libraries listed below
Sorting:
- ☆15Oct 9, 2025Updated 4 months ago
- IQmol is an open source molecular editor and visualization package☆108Dec 15, 2022Updated 3 years ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Jan 14, 2026Updated last month
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆11Oct 13, 2017Updated 8 years ago
- Tools for performing vibrational analysis on molecular systems.☆18Sep 15, 2023Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Aug 25, 2021Updated 4 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆20Sep 24, 2025Updated 5 months ago
- A top-level, user-focused, conglomerate repo for the NWChemEx project.☆18Dec 11, 2025Updated 2 months ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Nov 20, 2023Updated 2 years ago
- Scripts for using pymol together with quantum chemistry programs☆17Nov 7, 2023Updated 2 years ago
- Donostia Natural Orbital Functional Software☆24Feb 9, 2026Updated 3 weeks ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated last year
- Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite☆19Jul 1, 2024Updated last year
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆24Apr 27, 2025Updated 10 months ago
- Geometry optimization code that includes the TRIC coordinate system☆204Feb 1, 2026Updated last month
- gammcor code☆11Sep 25, 2025Updated 5 months ago
- This is the repository corresponding to the TS-tools project.☆26Sep 5, 2025Updated 6 months ago
- ☆12Oct 9, 2025Updated 4 months ago
- DFT-D3 interface☆12Apr 3, 2023Updated 2 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- Dyson equation solvers for Green's function methods☆12Feb 25, 2026Updated last week
- TD-DMRG and VHCI package☆11Jul 24, 2025Updated 7 months ago
- Canonical (Kohn-Sham) molecular orbital calculation software for large molecules such as protein☆13Mar 26, 2025Updated 11 months ago
- Zeobuilder is an extensible GUI-toolkit for molecular model construction.☆13Feb 15, 2019Updated 7 years ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆12Feb 23, 2026Updated last week
- A library for using machine-learned exchange-correlation functionals for density-functional theory☆21Sep 18, 2021Updated 4 years ago
- eChem: Jupyter book on theoretical chemistry☆111Feb 24, 2026Updated last week
- Python client for TeraChem Cloud☆13Jun 19, 2025Updated 8 months ago
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆10Nov 17, 2023Updated 2 years ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- Kohn-Sham Python-based inversion Evaluation Software☆16Dec 22, 2021Updated 4 years ago
- Machine learning tools for Chemistry☆10Jan 5, 2018Updated 8 years ago
- Geometrical Counter-Poise Correction☆13Nov 19, 2024Updated last year
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53May 23, 2024Updated last year
- An optimized libcint branch for X86 architecture☆30Nov 17, 2025Updated 3 months ago
- Quasiclassical and classical dynamics with Gaussian☆13Apr 26, 2021Updated 4 years ago
- ☆12Aug 15, 2023Updated 2 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆18May 3, 2024Updated last year
- SALMON 2.0.0 Development Repository☆15Feb 18, 2026Updated 2 weeks ago