Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
☆15Aug 28, 2023Updated 2 years ago
Alternatives and similar repositories for coulson
Users that are interested in coulson are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year
- kinetic isotope effect prediction with Gaussian☆17Mar 25, 2023Updated 3 years ago
- ☆13Jul 25, 2025Updated 8 months ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- a python package for reduced density matrix techniques☆16Sep 4, 2020Updated 5 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 2 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 5 years ago
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆25Aug 26, 2022Updated 3 years ago
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated 2 months ago
- Computational chemistry with free and open source software☆18Feb 2, 2022Updated 4 years ago
- Scripts to interface TorchANI NNP with NAMD☆32Aug 1, 2023Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Nov 24, 2025Updated 4 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆44Apr 5, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Semiclassical quantum dynamics code☆15Feb 6, 2026Updated last month
- Python script to lookup pKa values☆26Sep 8, 2025Updated 6 months ago
- Extended conductor-like polarizable continuum solvation model☆24Mar 13, 2025Updated last year
- ☆11Oct 10, 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…☆21Sep 24, 2025Updated 6 months ago
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated last month
- Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.☆15Jul 19, 2021Updated 4 years ago
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated last year
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆11Nov 17, 2023Updated 2 years ago
- 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.
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Nov 13, 2022Updated 3 years ago
- ☆14Feb 20, 2024Updated 2 years ago
- DOSY processing☆10Mar 11, 2022Updated 4 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- Automatic Topological Generator for Framework Structures☆19Mar 20, 2018Updated 8 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 8 months ago
- Δ-QML for medicinal chemistry☆108May 5, 2025Updated 10 months ago
- Open Source Antibiotics Series 2☆10Jan 23, 2023Updated 3 years ago
- MLQD is a Python Package for Machine Learning-based Quantum Dissipative Dynamics☆16Sep 3, 2024Updated last year
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Tool to convert '.com' Gaussian files into files supported by 3D rendering programs, such as Blender, Maya, and others.☆14Updated this week
- funsies is a lightweight workflow engine 🔧☆42Oct 2, 2021Updated 4 years ago
- machine learning interatomic potentials aiida plugin☆20Mar 19, 2026Updated last week
- Augmenting Polymer Datasets via Iterative Rearrangement☆13Jun 30, 2023Updated 2 years ago
- Toolkit containing implementations of GPU-accelerated approximate kernel models and efficient atomic representations. Yields accurate mod…☆14May 16, 2024Updated last year
- scalable multi-fidelity machine learning☆10Jul 16, 2021Updated 4 years ago
- ☆19Jun 26, 2021Updated 4 years ago