kinetic isotope effect prediction with Gaussian
☆17Mar 25, 2023Updated 2 years ago
Alternatives and similar repositories for PyQuiver
Users that are interested in PyQuiver are comparing it to the libraries listed below
Sorting:
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 years ago
- ☆12Aug 15, 2023Updated 2 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
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Nov 20, 2023Updated 2 years ago
- Python-based library for working with computational chemistry files☆21Oct 29, 2025Updated 3 months ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆154Updated this week
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Oct 29, 2024Updated last year
- This is the repository corresponding to the TS-tools project.☆26Sep 5, 2025Updated 5 months ago
- ☆11Oct 10, 2024Updated last year
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆12Updated this week
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Feb 13, 2024Updated 2 years ago
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆10Nov 17, 2023Updated 2 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆56Feb 5, 2026Updated 3 weeks ago
- MLP training for molecular systems☆56Updated this week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 3 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
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆128Feb 11, 2026Updated 2 weeks ago
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 4 months ago
- ☆12Sep 9, 2020Updated 5 years ago
- Quasiclassical and classical dynamics with Gaussian☆13Apr 26, 2021Updated 4 years ago
- PIDGINv4☆13Mar 15, 2022Updated 3 years ago
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Dec 30, 2025Updated last month
- Mindless molecule generator in a Python package.☆39Jan 22, 2026Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆33Jul 28, 2025Updated 6 months ago
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆17Jun 3, 2020Updated 5 years ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 2 years ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Aug 25, 2021Updated 4 years ago
- Access to data for workshops and extended tests of MDAnalysis.☆19Sep 25, 2024Updated last year
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆18Dec 4, 2025Updated 2 months ago
- Solvent accessible surface area calculation☆20Mar 12, 2025Updated 11 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆44Apr 5, 2024Updated last year