qcscine / puffinView external linksLinks
☆12Oct 9, 2025Updated 4 months ago
Alternatives and similar repositories for puffin
Users that are interested in puffin are comparing it to the libraries listed below
Sorting:
- ☆24Oct 9, 2025Updated 4 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Feb 13, 2024Updated 2 years ago
- ☆15Oct 9, 2025Updated 4 months ago
- ☆58Oct 9, 2025Updated 4 months ago
- ☆16Sep 30, 2024Updated last year
- Distributed system for scaling quantum chemistry computations☆19Oct 15, 2025Updated 3 months ago
- ☆18Jul 29, 2024Updated last year
- Partial Charge assignment for Molecular Dynamics☆23Dec 15, 2025Updated last month
- RPMD and rate constant calculations on black-box potential energy surfaces☆15Feb 3, 2026Updated last week
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- This is the repository corresponding to the TS-tools project.☆25Sep 5, 2025Updated 5 months ago
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆11Jun 4, 2025Updated 8 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- molecular mechanics optimisation☆17Aug 28, 2023Updated 2 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- The core of the SEAMM environment and graphical interface.☆14Oct 22, 2025Updated 3 months ago
- python code for Multi-Coordinate Driving (MCD) method☆14Jul 16, 2024Updated last year
- Website documentation for the VeloxChem program.☆15Oct 21, 2025Updated 3 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆19Updated this week
- Geometrical Counter-Poise Correction☆13Nov 19, 2024Updated last year
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Oct 24, 2025Updated 3 months ago
- Automated discovery of reaction Mechanisms and Kinetics☆29Updated this week
- Open Source Exascale Quantum Chemistry Software☆30Feb 3, 2026Updated last week
- code for ZStruct-2☆14Aug 31, 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 last year
- Depiction of Potential Energy Surfaces☆15May 7, 2024Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated 10 months ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Jan 27, 2025Updated last year
- Opensource software to model heterogeneous catalytic reactions. Based on Cantera☆18Jan 18, 2024Updated 2 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Feb 6, 2026Updated last week
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- ☆15Nov 7, 2022Updated 3 years ago
- rNets: A standalone package to visualize reaction networks☆16Oct 18, 2024Updated last year
- Electronegativity equilibration model for atomic partial charges☆22Nov 10, 2025Updated 3 months ago
- For advanced physics-driven combined with neural network enhancement force field.☆17Feb 5, 2026Updated last week
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated last week
- ☆17Apr 30, 2021Updated 4 years ago
- A modern C++ library for high-performance configuration interaction methods☆19Feb 3, 2026Updated last week