molmod / tamkinLinks
TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
☆23Updated last year
Alternatives and similar repositories for tamkin
Users that are interested in tamkin are comparing it to the libraries listed below
Sorting:
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 3 months ago
- ☆21Updated 3 weeks ago
- Implementation of various machine learning representations for molecules☆25Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- Flexible storage of chemical topology for molecular simulation☆64Updated this week
- kinetic isotope effect prediction with Gaussian☆16Updated 2 years ago
- Python tool to manipulate Gaussian cube files☆49Updated 2 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆27Updated last year
- Zeobuilder is an extensible GUI-toolkit for molecular model construction.☆13Updated 6 years ago
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆44Updated 4 years ago
- Computational Chemistry Input Generator☆50Updated 3 weeks ago
- A package for density functional approximation using machine learning.☆27Updated 5 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- ☆62Updated 3 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆21Updated 9 months ago
- A Benchmark Implementation of COSMO-SAC☆70Updated 4 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 8 months ago
- Python wrapper for packmol molecule packing program☆12Updated 9 years ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆10Updated 8 years ago
- Nudged-Elastic Band implementation in python☆25Updated 8 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆62Updated this week
- Python program for aggregation and reaction☆23Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆50Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- ☆11Updated last year
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated last year