☆12Oct 9, 2025Updated 10 months ago
Alternatives and similar repositories for puffin
Users that are interested in puffin are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆23Oct 9, 2025Updated 10 months ago
- ☆15Oct 9, 2025Updated 10 months ago
- ☆66Oct 9, 2025Updated 10 months ago
- Chemoinformatics toolkit with support for inorganic molecules☆47Oct 9, 2025Updated 10 months ago
- Partial Charge assignment for Molecular Dynamics☆24Updated this week
- 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.
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago
- Automated discovery of reaction Mechanisms and Kinetics☆33Jul 24, 2026Updated 3 weeks ago
- ☆16Sep 30, 2024Updated last year
- ☆18Jul 29, 2024Updated 2 years ago
- ☆14Jul 24, 2023Updated 3 years ago
- Open Source Exascale Quantum Chemistry Software☆34Jun 25, 2026Updated last month
- ☆19Apr 30, 2021Updated 5 years ago
- python code for Multi-Coordinate Driving (MCD) method☆16Jul 16, 2024Updated 2 years ago
- Distributed system for scaling quantum chemistry computations☆20Jul 15, 2026Updated 3 weeks ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A modern C++ library for high-performance configuration interaction methods☆21Apr 27, 2026Updated 3 months ago
- Python implementation of various 2D and 3D compactness measures.☆10Aug 17, 2022Updated 3 years ago
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆24Jul 2, 2026Updated last month
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- An automated framework for generating optimized partial charges for molecules☆39Updated this week
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆60Updated this week
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 5 months ago
- A library to align rigid molecules and clusters☆13Aug 8, 2026Updated last week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Batched optimisation algorithms for neural network potential driven molecular dynamics.☆17Nov 27, 2025Updated 8 months ago
- Electronegativity equilibration model for atomic partial charges☆26Jul 29, 2026Updated 2 weeks ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Opensource software to model heterogeneous catalytic reactions. Based on Cantera☆19Jan 18, 2024Updated 2 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆19May 9, 2018Updated 8 years ago
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 4 months ago
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated 4 months ago
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆11Jul 6, 2026Updated last month
- 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.
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 3, 2026Updated last week
- ☆39Sep 26, 2025Updated 10 months ago
- byteff source code☆87Feb 26, 2025Updated last year
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆12Jun 4, 2025Updated last year
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆16Jun 19, 2026Updated last month
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 6 years ago