digital-chemistry-laboratory / coulsonLinks
Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
☆15Updated 2 years ago
Alternatives and similar repositories for coulson
Users that are interested in coulson are comparing it to the libraries listed below
Sorting:
- kinetic isotope effect prediction with Gaussian☆16Updated 2 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated this week
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆30Updated this week
- fast functionalisation of molecules☆37Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆12Updated 9 months ago
- Python-based library for working with computational chemistry files☆21Updated 7 months ago
- ☆21Updated 3 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- A Python implementation of the direct MaxFlux method for transition state search☆32Updated 3 months ago
- How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.☆24Updated 7 years ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Partial Charge assignment for Molecular Dynamics☆22Updated last week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆62Updated this week
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 4 months ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆10Updated 8 months ago
- Basis set optimization library for quantum chemistry☆35Updated 3 months ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 9 months ago
- Make better chemistry documentation!☆15Updated 11 months ago
- Computational Chemistry Input Generator☆50Updated 2 weeks ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆18Updated 4 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated last year