Useful tools written for Gaussian (an electronic structure program for computational chemistry)
☆32Apr 20, 2017Updated 9 years ago
Alternatives and similar repositories for gaussian-tools
Users that are interested in gaussian-tools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Aug 8, 2017Updated 8 years ago
- ☆22May 4, 2026Updated 2 months ago
- Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics☆18Aug 14, 2024Updated last year
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆23Sep 24, 2025Updated 9 months ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Python program for aggregation and reaction☆23Updated this week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆35Apr 18, 2023Updated 3 years ago
- NAMD QM/MM Tutorial on Free Energy Profile of Reaction Mechanisms☆16Sep 14, 2018Updated 7 years ago
- A wrapper for Multiwfn (Linux) written in bash.☆11Sep 10, 2019Updated 6 years ago
- A class for conversion between zmatrices and cartesian coordinates☆36May 5, 2020Updated 6 years ago
- Extended conductor-like polarizable continuum solvation model☆26Mar 13, 2025Updated last year
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- An interface program between Gaussian and CFour.☆14Sep 18, 2023Updated 2 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆38Aug 2, 2018Updated 7 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Computational chemistry with free and open source software☆18Feb 2, 2022Updated 4 years ago
- Quantum Chemistry Web Platform☆76Jun 9, 2026Updated last month
- some tools for working with protein (PDB) files in tensorflow☆11Jul 9, 2019Updated 7 years ago
- Computational Chemistry☆27Jul 11, 2025Updated 11 months ago
- ☆49Jun 15, 2020Updated 6 years ago
- Nudged-Elastic Band implementation in python☆25Dec 31, 2016Updated 9 years ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆170Feb 7, 2026Updated 5 months ago
- Open source graphical interface to various DFT/Quantum chemistry codes☆18Dec 8, 2022Updated 3 years ago
- ☆12Jul 28, 2022Updated 3 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- This library tackles the construction and efficient execution of computational chemistry workflows☆54Feb 1, 2024Updated 2 years ago
- ☆13Apr 11, 2019Updated 7 years ago
- ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.☆64Jun 19, 2026Updated 2 weeks ago
- ☆14Sep 4, 2021Updated 4 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆22Updated this week
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆37Apr 15, 2026Updated 2 months ago
- See http://dx.doi.org/10.1039/C7SC04156J for more details☆11Aug 28, 2023Updated 2 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆24Updated this week
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆60Jul 17, 2025Updated 11 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Computational Chemistry Input Generator☆52Jun 11, 2026Updated 3 weeks ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated 2 years ago
- Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.☆84May 8, 2021Updated 5 years ago
- A collection of tools for the help with Gaussian 16.☆33Jan 20, 2020Updated 6 years ago
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆12Oct 13, 2017Updated 8 years ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆196Jun 23, 2026Updated 2 weeks ago
- Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.☆74Feb 1, 2024Updated 2 years ago