An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation
☆26Aug 16, 2022Updated 4 years ago
Alternatives and similar repositories for PyGauss
Users that are interested in PyGauss are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated 2 years ago
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆21Aug 25, 2021Updated 5 years ago
- Open source graphical interface to various DFT/Quantum chemistry codes☆18Dec 8, 2022Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Scripts for using pymol together with quantum chemistry programs☆18May 26, 2026Updated 5 months ago
- The new generation molecular viewer for IPython notebook☆82Apr 29, 2020Updated 6 years ago
- ☆11Aug 29, 2022Updated 4 years ago
- ☆23Jul 23, 2026Updated 3 months ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated last year
- This is the older version of our Python Package Development Workshop - Please see our updated materials -☆15May 21, 2020Updated 6 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆60Sep 9, 2026Updated last month
- A python module for manipulating cartesian and internal coordinates.☆88Oct 9, 2026Updated 3 weeks 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.
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 7 years ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- 3D molecular structure generation for MD simulation☆10May 7, 2026Updated 5 months ago
- Nudged-Elastic Band implementation in python☆25Dec 31, 2016Updated 9 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 5 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆103Dec 9, 2024Updated last year
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆23May 3, 2024Updated 2 years ago
- React wrapper for ngl☆23Mar 6, 2023Updated 3 years ago
- ☆39Sep 26, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- persistent, pythonic trees for heterogeneous data☆33May 20, 2022Updated 4 years ago
- Parsers and algorithms for computational chemistry logfiles☆432Updated this week
- optking: A molecular geometry optimization program☆27Oct 13, 2026Updated 2 weeks ago
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Jan 18, 2019Updated 7 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆55Feb 1, 2024Updated 2 years ago
- Use convolutional neural net to detect segment and classify material phases and vessels in chemistry lab and other setting involving mate…☆28Oct 8, 2021Updated 5 years ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Nov 20, 2023Updated 2 years ago
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆81Aug 8, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A unified platform for theoretical and computational chemists☆19Feb 7, 2026Updated 8 months ago
- ☆143Aug 9, 2016Updated 10 years ago
- Natural language computational chemistry command line interface.☆46Feb 4, 2023Updated 3 years ago
- A library to interface molecules and machine learning.☆62Jul 31, 2019Updated 7 years ago
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆37Apr 15, 2026Updated 6 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆62Sep 2, 2026Updated last month
- Useful tools written for Gaussian (an electronic structure program for computational chemistry)☆32Apr 20, 2017Updated 9 years ago